Task 38623994
| Name | p38_A12_A33_r0_3-QUICO_ATM_OpenFF_p38-4-6-RND9635_0 |
| Workunit | 31574518 |
| Created | 22 Apr 2026, 7:19:12 UTC |
| Sent | 22 Apr 2026, 7:19:16 UTC |
| Report deadline | 27 Apr 2026, 7:19:16 UTC |
| Received | 22 Apr 2026, 8:15:24 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 622645 |
| Run time | 54 min 33 sec |
| CPU time | 54 min 24 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 46,098.30 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 705.29 MB |
| Peak swap size | 6.93 GB |
| Peak disk usage | 3.03 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>
09:20:18 (40520): wrapper (7.9.26016): starting
09:20:18 (40520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A33_0.pdb
QB_A12_A33_0.xml
QB_A12_A33.inpcrd
QB_A12_A33_input.yaml
QB_A12_A33.pdb
QB_A12_A33.prmtop
QB_A12_A33_sys.xml
run.bat
run.sh
09:20:19 (40520): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:20:19 (40520): 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
10:13:55 (40520): C:/Windows/system32/cmd.exe exited; CPU time 3264.734375
10:13:55 (40520): app exit status: 0x16
10:13:55 (40520): 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: 58713129 bytes.
Dumping objects ->
{3835275} normal block at 0x000002106668CF20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835264} normal block at 0x000002106668C660, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835253} normal block at 0x0000021064A05300, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835242} normal block at 0x0000021064A051B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835231} normal block at 0x0000021064A05140, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835200} normal block at 0x00000210666D8AA0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835189} normal block at 0x00000210666EE870, 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) : {3835186} normal block at 0x00000210649FE0E0, 8 bytes long.
Data: < ðd > 00 00 F0 64 10 02 00 00
{3834568} normal block at 0x00000210666EEDF0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x00000210649FDAA0, 8 bytes long.
Data: < §¢d > 20 A7 A2 64 10 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000210649F1200, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000210649F2930, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x0000021064A05F70, 16 bytes long.
Data: <¸l d > B8 6C A0 64 10 02 00 00 00 00 00 00 00 00 00 00
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Data: < l d > 90 6C A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021064A013E0, 32 bytes long.
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Data: <hl d > 68 6C A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000021064A06920, 16 bytes long.
Data: <@l d > 40 6C A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000021064A068D0, 16 bytes long.
Data: < l d > 18 6C A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000021064A061A0, 16 bytes long.
Data: <ðk d > F0 6B A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000021064A054C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000021064A05C00, 16 bytes long.
Data: <Ø  d > D8 0D A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021064A01A40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000021064A06880, 16 bytes long.
Data: <°  d > B0 0D A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021064A067E0, 16 bytes long.
Data: <  d > 88 0D A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021064A05BB0, 16 bytes long.
Data: <`  d > 60 0D A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021064A06790, 16 bytes long.
Data: <8  d > 38 0D A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021064A06470, 16 bytes long.
Data: <  d > 10 0D A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021064A05CA0, 16 bytes long.
Data: <è  d > E8 0C A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021064A017A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000021064A06740, 16 bytes long.
Data: <À  d > C0 0C A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021064A00CC0, 320 bytes long.
Data: <@g d    d > 40 67 A0 64 10 02 00 00 A0 17 A0 64 10 02 00 00
{275} normal block at 0x0000021064A06600, 16 bytes long.
Data: <Ðk d > D0 6B A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021064A063D0, 16 bytes long.
Data: <¨k d > A8 6B A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021064A01380, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000021064A064C0, 16 bytes long.
Data: < k d > 80 6B A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021064A011A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x0000021064A062E0, 16 bytes long.
Data: <Èj d > C8 6A A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021064A05C50, 16 bytes long.
Data: < j d > A0 6A A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000021064A05ED0, 16 bytes long.
Data: <xj d > 78 6A A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021064A05B10, 16 bytes long.
Data: <Pj d > 50 6A A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021064A066F0, 16 bytes long.
Data: <(j d > 28 6A A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021064A065B0, 16 bytes long.
Data: < j d > 00 6A A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021064A05E80, 16 bytes long.
Data: <pS d > 70 53 A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021064A05370, 40 bytes long.
Data: < ^ d  Šmf > 80 5E A0 64 10 02 00 00 A0 8A 6D 66 10 02 00 00
{261} normal block at 0x0000021064A05B60, 16 bytes long.
Data: <ài d > E0 69 A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000021064A06330, 16 bytes long.
Data: <¸i d > B8 69 A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000021064A01D40, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000021064A06650, 16 bytes long.
Data: < i d > 90 69 A0 64 10 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000021064A06990, 992 bytes long.
Data: <Pf d @  d > 50 66 A0 64 10 02 00 00 40 1D A0 64 10 02 00 00
{93} normal block at 0x0000021064A01CE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000210649FDA00, 16 bytes long.
Data: < çžd > 00 E7 9E 64 10 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000210649EE700, 40 bytes long.
Data: < ÚŸd à  d > 00 DA 9F 64 10 02 00 00 E0 1C A0 64 10 02 00 00
{70} normal block at 0x00000210649FE220, 16 bytes long.
Data: < ê W÷ > 80 EA 98 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000210649FD730, 16 bytes long.
Data: <@é W÷ > 40 E9 98 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000210649FD820, 16 bytes long.
Data: <øW•W÷ > F8 57 95 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000210649FE1D0, 16 bytes long.
Data: <ØW•W÷ > D8 57 95 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000210649FD9B0, 16 bytes long.
Data: <P •W÷ > 50 04 95 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000210649FD410, 16 bytes long.
Data: <0 •W÷ > 30 04 95 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000210649FE040, 16 bytes long.
Data: <à •W÷ > E0 02 95 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000210649FE180, 16 bytes long.
Data: < •W÷ > 10 04 95 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000210649FD6E0, 16 bytes long.
Data: <p •W÷ > 70 04 95 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000210649FE090, 16 bytes long.
Data: < À“W÷ > 18 C0 93 57 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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