Task 38643188
| Name | shp2_A24_A06_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6185_1 |
| Workunit | 31589754 |
| Created | 7 May 2026, 11:04:27 UTC |
| Sent | 7 May 2026, 11:04:37 UTC |
| Report deadline | 12 May 2026, 11:04:37 UTC |
| Received | 7 May 2026, 11:08:36 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 631297 |
| Run time | 2 min 23 sec |
| CPU time | 1 min 1 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 24,402.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 751.07 MB |
| Peak swap size | 7.01 GB |
| Peak disk usage | 2.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:05:51 (15648): wrapper (7.9.26016): starting
13:05:51 (15648): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
13:05:53 (15648): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:05:53 (15648): 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\10\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\10\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\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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\10\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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
13:07:07 (15648): C:/Windows/system32/cmd.exe exited; CPU time 61.375000
13:07:07 (15648): app exit status: 0x16
13:07:07 (15648): 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: 1197285 bytes.
Dumping objects ->
{3835245} normal block at 0x000001C509920E60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835234} normal block at 0x000001C509920FB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835223} normal block at 0x000001C509920990, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835212} normal block at 0x000001C509920920, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835201} normal block at 0x000001C5099208B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835170} normal block at 0x000001C509A1CF00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835159} normal block at 0x000001C509A37310, 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) : {3835156} normal block at 0x000001C507DEEDB0, 8 bytes long.
Data: < Û Å > 00 00 DB 07 C5 01 00 00
{3834553} normal block at 0x000001C509A37050, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x000001C507DEE860, 8 bytes long.
Data: <PÒ§ Å > 50 D2 A7 09 C5 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001C507DDE330, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001C507DD97A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001C507DEE9A0, 16 bytes long.
Data: <¸ùÞ Å > B8 F9 DE 07 C5 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C507DEF030, 16 bytes long.
Data: < ùÞ Å > 90 F9 DE 07 C5 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C507DE9700, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001C507DEEEA0, 16 bytes long.
Data: <hùÞ Å > 68 F9 DE 07 C5 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C507DEF2B0, 16 bytes long.
Data: <@ùÞ Å > 40 F9 DE 07 C5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C507DEF1C0, 16 bytes long.
Data: < ùÞ Å > 18 F9 DE 07 C5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C507DEF210, 16 bytes long.
Data: <ðøÞ Å > F0 F8 DE 07 C5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C507DEABD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001C507DEE950, 16 bytes long.
Data: <È¥Ý Å > C8 A5 DD 07 C5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C507DE96A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001C507DEEC70, 16 bytes long.
Data: < ¥Ý Å > A0 A5 DD 07 C5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C507DEE720, 16 bytes long.
Data: <x¥Ý Å > 78 A5 DD 07 C5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C507DEEC20, 16 bytes long.
Data: <P¥Ý Å > 50 A5 DD 07 C5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C507DEE900, 16 bytes long.
Data: <(¥Ý Å > 28 A5 DD 07 C5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C507DEEE00, 16 bytes long.
Data: < ¥Ý Å > 00 A5 DD 07 C5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C507DEE6D0, 16 bytes long.
Data: <Ø¤Ý Å > D8 A4 DD 07 C5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C507DE8E00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001C507DEF5D0, 16 bytes long.
Data: <°¤Ý Å > B0 A4 DD 07 C5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C507DDA4B0, 320 bytes long.
Data: <ÐõÞ Å ŽÞ Å > D0 F5 DE 07 C5 01 00 00 00 8E DE 07 C5 01 00 00
{278} normal block at 0x000001C507DEF170, 16 bytes long.
Data: <ÐøÞ Å > D0 F8 DE 07 C5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C507DEEBD0, 16 bytes long.
Data: <¨øÞ Å > A8 F8 DE 07 C5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C507DE9580, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001C507DEF300, 16 bytes long.
Data: < øÞ Å > 80 F8 DE 07 C5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C507DE9400, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001C507DEEB30, 16 bytes long.
Data: <È÷Þ Å > C8 F7 DE 07 C5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C507DEF530, 16 bytes long.
Data: < ÷Þ Å > A0 F7 DE 07 C5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C507DEF0D0, 16 bytes long.
Data: <x÷Þ Å > 78 F7 DE 07 C5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C507DEF080, 16 bytes long.
Data: <P÷Þ Å > 50 F7 DE 07 C5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C507DEEAE0, 16 bytes long.
Data: <(÷Þ Å > 28 F7 DE 07 C5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C507DEF620, 16 bytes long.
Data: < ÷Þ Å > 00 F7 DE 07 C5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C507DEF260, 16 bytes long.
Data: < ­Þ Å > 20 AD DE 07 C5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C507DEAD20, 40 bytes long.
Data: <`òÞ Å Ï¡ Å > 60 F2 DE 07 C5 01 00 00 00 CF A1 09 C5 01 00 00
{264} normal block at 0x000001C507DEE770, 16 bytes long.
Data: <àöÞ Å > E0 F6 DE 07 C5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C507DEE8B0, 16 bytes long.
Data: <¸öÞ Å > B8 F6 DE 07 C5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C507DE93A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001C507DEF3A0, 16 bytes long.
Data: < öÞ Å > 90 F6 DE 07 C5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C507DEF690, 992 bytes long.
Data: < óÞ Å  “Þ Å > A0 F3 DE 07 C5 01 00 00 A0 93 DE 07 C5 01 00 00
{96} normal block at 0x000001C507DE92E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001C507DDBA00, 16 bytes long.
Data: < ªÞ Å > 80 AA DE 07 C5 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001C507DEAA80, 40 bytes long.
Data: < ºÝ Å à’Þ Å > 00 BA DD 07 C5 01 00 00 E0 92 DE 07 C5 01 00 00
{73} normal block at 0x000001C507DDB780, 16 bytes long.
Data: < êë;ö > 80 EA EB 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001C507DDC0E0, 16 bytes long.
Data: <@éë;ö > 40 E9 EB 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C507DDC310, 16 bytes long.
Data: <øWè;ö > F8 57 E8 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C507DDB910, 16 bytes long.
Data: <ØWè;ö > D8 57 E8 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C507DDC040, 16 bytes long.
Data: <P è;ö > 50 04 E8 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C507DDBFA0, 16 bytes long.
Data: <0 è;ö > 30 04 E8 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C507DDC450, 16 bytes long.
Data: <à è;ö > E0 02 E8 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C507DDB8C0, 16 bytes long.
Data: < è;ö > 10 04 E8 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C507DDC220, 16 bytes long.
Data: <p è;ö > 70 04 E8 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C507DDB730, 16 bytes long.
Data: < Àæ;ö > 18 C0 E6 3B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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