Task 38643745
| Name | shp2_A01_A05_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3583_2 |
| Workunit | 31589592 |
| Created | 7 May 2026, 18:24:48 UTC |
| Sent | 7 May 2026, 18:24:59 UTC |
| Report deadline | 12 May 2026, 18:24:59 UTC |
| Received | 8 May 2026, 5:02:28 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 550955 |
| Run time | 1 hours 8 min 51 sec |
| CPU time | 1 hours 8 min 51 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 | 767.61 MB |
| Peak swap size | 10.03 GB |
| Peak disk usage | 2.81 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>
05:39:39 (13012): wrapper (7.9.26016): starting
05:39:39 (13012): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A05_0.pdb
QB_A01_A05_0.xml
QB_A01_A05.inpcrd
QB_A01_A05_input.yaml
QB_A01_A05.pdb
QB_A01_A05.prmtop
QB_A01_A05_sys.xml
run.bat
run.sh
05:39:41 (13012): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:39:41 (13012): 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
07:01:52 (13012): C:/Windows/system32/cmd.exe exited; CPU time 4131.312500
07:01:52 (13012): app exit status: 0x16
07:01:52 (13012): 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: 72579327 bytes.
Dumping objects ->
{3835251} normal block at 0x000002288176D000, 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 0x00000228FF9608A0, 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 0x00000228FF9607C0, 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 0x00000228FF960750, 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 0x00000228FF960440, 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 0x00000228817BA9C0, 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 0x00000228FF94D9D0, 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 0x00000228FF95D610, 8 bytes long.
Data: < N ( > 00 00 4E 81 28 02 00 00
{3834559} normal block at 0x00000228FF94DB00, 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 0x00000228FF95DBB0, 8 bytes long.
Data: < M ( > 10 4D 81 81 28 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000228FF951190, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000228FF951DF0, 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 0x00000228FF965600, 16 bytes long.
Data: < f–ÿ( > 18 66 96 FF 28 02 00 00 00 00 00 00 00 00 00 00
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Data: <ðe–ÿ( > F0 65 96 FF 28 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000228FF9610A0, 32 bytes long.
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{290} normal block at 0x00000228FF966190, 16 bytes long.
Data: <Èe–ÿ( > C8 65 96 FF 28 02 00 00 00 00 00 00 00 00 00 00
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{288} normal block at 0x00000228FF9655B0, 16 bytes long.
Data: <xe–ÿ( > 78 65 96 FF 28 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000228FF965E70, 16 bytes long.
Data: <Pe–ÿ( > 50 65 96 FF 28 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000228FF960520, 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 0x00000228FF965C90, 16 bytes long.
Data: < î”ÿ( > 98 EE 94 FF 28 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000228FF960E60, 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 0x00000228FF965BA0, 16 bytes long.
Data: <pî”ÿ( > 70 EE 94 FF 28 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000228FF965A10, 16 bytes long.
Data: <Hî”ÿ( > 48 EE 94 FF 28 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000228FF965E20, 16 bytes long.
Data: < î”ÿ( > 20 EE 94 FF 28 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000228FF965DD0, 16 bytes long.
Data: <øí”ÿ( > F8 ED 94 FF 28 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000228FF965C40, 16 bytes long.
Data: <Ðí”ÿ( > D0 ED 94 FF 28 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000228FF965650, 16 bytes long.
Data: <¨í”ÿ( > A8 ED 94 FF 28 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000228FF960A40, 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 0x00000228FF965F60, 16 bytes long.
Data: < í”ÿ( > 80 ED 94 FF 28 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000228FF94ED80, 320 bytes long.
Data: <`_–ÿ( @ –ÿ( > 60 5F 96 FF 28 02 00 00 40 0A 96 FF 28 02 00 00
{273} normal block at 0x00000228FF965470, 16 bytes long.
Data: <0e–ÿ( > 30 65 96 FF 28 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000228FF9659C0, 16 bytes long.
Data: < e–ÿ( > 08 65 96 FF 28 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000228FF961520, 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 0x00000228FF9653D0, 16 bytes long.
Data: <àd–ÿ( > E0 64 96 FF 28 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000228FF9615E0, 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 0x00000228FF966280, 16 bytes long.
Data: <(d–ÿ( > 28 64 96 FF 28 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000228FF965880, 16 bytes long.
Data: < d–ÿ( > 00 64 96 FF 28 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000228FF965D80, 16 bytes long.
Data: <Øc–ÿ( > D8 63 96 FF 28 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000228FF965830, 16 bytes long.
Data: <°c–ÿ( > B0 63 96 FF 28 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000228FF9657E0, 16 bytes long.
Data: < c–ÿ( > 88 63 96 FF 28 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000228FF965F10, 16 bytes long.
Data: <`c–ÿ( > 60 63 96 FF 28 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000228FF965380, 16 bytes long.
Data: < –ÿ( > 10 02 96 FF 28 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000228FF960210, 40 bytes long.
Data: < S–ÿ( À©{ ( > 80 53 96 FF 28 02 00 00 C0 A9 7B 81 28 02 00 00
{259} normal block at 0x00000228FF966140, 16 bytes long.
Data: <@c–ÿ( > 40 63 96 FF 28 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000228FF965510, 16 bytes long.
Data: < c–ÿ( > 18 63 96 FF 28 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000228FF961220, 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 0x00000228FF9654C0, 16 bytes long.
Data: <ðb–ÿ( > F0 62 96 FF 28 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000228FF9662F0, 992 bytes long.
Data: <ÀT–ÿ( –ÿ( > C0 54 96 FF 28 02 00 00 20 12 96 FF 28 02 00 00
{91} normal block at 0x00000228FF960E00, 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 0x00000228FF95D5C0, 16 bytes long.
Data: <`ý”ÿ( > 60 FD 94 FF 28 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000228FF94FD60, 40 bytes long.
Data: <ÀÕ•ÿ( –ÿ( > C0 D5 95 FF 28 02 00 00 00 0E 96 FF 28 02 00 00
{68} normal block at 0x00000228FF95D340, 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 0x00000228FF95DB60, 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 0x00000228FF95D070, 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 0x00000228FF95DA20, 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 0x00000228FF95D2F0, 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 0x00000228FF95DCA0, 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 0x00000228FF95D1B0, 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 0x00000228FF95D7A0, 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 0x00000228FF95D020, 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 0x00000228FF95D390, 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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