Task 38643283
| Name | shp2_A22_A05_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2978_1 |
| Workunit | 31589742 |
| Created | 7 May 2026, 11:53:39 UTC |
| Sent | 7 May 2026, 11:53:53 UTC |
| Report deadline | 12 May 2026, 11:53:53 UTC |
| Received | 7 May 2026, 12:01:31 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 550955 |
| Run time | 2 min 52 sec |
| CPU time | 1 min 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 23,247.12 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 832.74 MB |
| Peak swap size | 10.01 GB |
| Peak disk usage | 1.42 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>
13:55:13 (23468): wrapper (7.9.26016): starting
13:55:13 (23468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A05_0.pdb
QB_A22_A05_0.xml
QB_A22_A05.inpcrd
QB_A22_A05_input.yaml
QB_A22_A05.pdb
QB_A22_A05.prmtop
QB_A22_A05_sys.xml
run.bat
run.sh
13:55:15 (23468): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:55:15 (23468): 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\24\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\24\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\24\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\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\24\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\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
13:57:43 (23468): C:/Windows/system32/cmd.exe exited; CPU time 65.703125
13:57:43 (23468): app exit status: 0x16
13:57:43 (23468): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 1862111 bytes.
Dumping objects ->
{3835251} normal block at 0x00000146341ED720, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835240} normal block at 0x00000146324705B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835229} normal block at 0x0000014632470540, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835218} normal block at 0x0000014632470620, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835207} normal block at 0x00000146324704D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835176} normal block at 0x0000014634237BA0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835165} normal block at 0x00000146324603D0, 235 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) : {3835162} normal block at 0x000001463246D740, 8 bytes long.
Data: < …2F > 00 00 85 32 46 01 00 00
{3834559} normal block at 0x000001463424DDE0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000001463246D9C0, 8 bytes long.
Data: <°×E2F > B0 D7 45 32 46 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000014632460920, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000146324622C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x0000014632475CC0, 16 bytes long.
Data: < gG2F > 88 67 47 32 46 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000014632475630, 16 bytes long.
Data: <`gG2F > 60 67 47 32 46 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000014632470FB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x0000014632475A40, 16 bytes long.
Data: <8gG2F > 38 67 47 32 46 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000014632476170, 16 bytes long.
Data: < gG2F > 10 67 47 32 46 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000014632475590, 16 bytes long.
Data: <èfG2F > E8 66 47 32 46 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000014632476260, 16 bytes long.
Data: <ÀfG2F > C0 66 47 32 46 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000014632470230, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x00000146324754F0, 16 bytes long.
Data: < óE2F > 08 F3 45 32 46 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000014632470BF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x0000014632475EA0, 16 bytes long.
Data: <àòE2F > E0 F2 45 32 46 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000146324762B0, 16 bytes long.
Data: <¸òE2F > B8 F2 45 32 46 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000014632475F40, 16 bytes long.
Data: < òE2F > 90 F2 45 32 46 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000146324754A0, 16 bytes long.
Data: <hòE2F > 68 F2 45 32 46 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000014632475C70, 16 bytes long.
Data: <@òE2F > 40 F2 45 32 46 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000014632475810, 16 bytes long.
Data: < òE2F > 18 F2 45 32 46 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000014632471970, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x0000014632475B80, 16 bytes long.
Data: <ðñE2F > F0 F1 45 32 46 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001463245F1F0, 320 bytes long.
Data: < [G2F p G2F > 80 5B 47 32 46 01 00 00 70 19 47 32 46 01 00 00
{273} normal block at 0x00000146324756D0, 16 bytes long.
Data: < fG2F > A0 66 47 32 46 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000146324759A0, 16 bytes long.
Data: <xfG2F > 78 66 47 32 46 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000014632471070, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x00000146324757C0, 16 bytes long.
Data: <PfG2F > 50 66 47 32 46 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000014632471670, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x00000146324760D0, 16 bytes long.
Data: < eG2F > 98 65 47 32 46 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000014632475B30, 16 bytes long.
Data: <peG2F > 70 65 47 32 46 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000014632475C20, 16 bytes long.
Data: <HeG2F > 48 65 47 32 46 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000146324763A0, 16 bytes long.
Data: < eG2F > 20 65 47 32 46 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000014632476210, 16 bytes long.
Data: <ødG2F > F8 64 47 32 46 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000146324755E0, 16 bytes long.
Data: <ÐdG2F > D0 64 47 32 46 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000014632475BD0, 16 bytes long.
Data: < G2F > 00 07 47 32 46 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000014632470700, 40 bytes long.
Data: <Ð[G2F  {#4F > D0 5B 47 32 46 01 00 00 A0 7B 23 34 46 01 00 00
{259} normal block at 0x0000014632475950, 16 bytes long.
Data: <°dG2F > B0 64 47 32 46 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000014632476350, 16 bytes long.
Data: < dG2F > 88 64 47 32 46 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000014632471190, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x0000014632475AE0, 16 bytes long.
Data: <`dG2F > 60 64 47 32 46 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000014632476460, 992 bytes long.
Data: <àZG2F G2F > E0 5A 47 32 46 01 00 00 90 11 47 32 46 01 00 00
{91} normal block at 0x0000014632470D10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001463246DF10, 16 bytes long.
Data: < îE2F > 80 EE 45 32 46 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001463245EE80, 40 bytes long.
Data: < ßF2F G2F > 10 DF 46 32 46 01 00 00 10 0D 47 32 46 01 00 00
{68} normal block at 0x000001463246DEC0, 16 bytes long.
Data: < êËK÷ > 80 EA CB 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001463246D420, 16 bytes long.
Data: <@éËK÷ > 40 E9 CB 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001463246D1F0, 16 bytes long.
Data: <øWÈK÷ > F8 57 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001463246DB00, 16 bytes long.
Data: <ØWÈK÷ > D8 57 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001463246D8D0, 16 bytes long.
Data: <P ÈK÷ > 50 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001463246D470, 16 bytes long.
Data: <0 ÈK÷ > 30 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001463246DE70, 16 bytes long.
Data: <à ÈK÷ > E0 02 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001463246D3D0, 16 bytes long.
Data: < ÈK÷ > 10 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001463246D290, 16 bytes long.
Data: <p ÈK÷ > 70 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001463246DDD0, 16 bytes long.
Data: < ÀÆK÷ > 18 C0 C6 4B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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