Task 38643192
| Name | shp2_A21_A16_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2694_1 |
| Workunit | 31589736 |
| Created | 7 May 2026, 11:05:37 UTC |
| Sent | 7 May 2026, 11:05:53 UTC |
| Report deadline | 12 May 2026, 11:05:53 UTC |
| Received | 7 May 2026, 11:27:33 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 613873 |
| Run time | 3 min 23 sec |
| CPU time | 1 min 52 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,776.39 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 817.68 MB |
| Peak swap size | 7.10 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>
13:23:52 (25972): wrapper (7.9.26016): starting
13:23:52 (25972): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A16_0.pdb
QB_A21_A16_0.xml
QB_A21_A16.inpcrd
QB_A21_A16_input.yaml
QB_A21_A16.pdb
QB_A21_A16.prmtop
QB_A21_A16_sys.xml
run.bat
run.sh
13:23:54 (25972): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:23:54 (25972): 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\16\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\16\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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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
13:26:08 (25972): C:/Windows/system32/cmd.exe exited; CPU time 112.718750
13:26:08 (25972): app exit status: 0x16
13:26:08 (25972): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 2031429 bytes.
Dumping objects ->
{3835214} normal block at 0x000001C2A7A31250, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835203} normal block at 0x000001C2A7A30E60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835192} normal block at 0x000001C2A7A308B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835181} normal block at 0x000001C2A7A31100, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835170} normal block at 0x000001C2A7A30840, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835139} normal block at 0x000001C2A7B2BB00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835128} normal block at 0x000001C2A7C14A50, 140 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) : {3835125} normal block at 0x000001C2A5EF7C20, 8 bytes long.
Data: < ¤§Â > 00 00 A4 A7 C2 01 00 00
{3834527} normal block at 0x000001C2A7C14640, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x000001C2A5EF7BD0, 8 bytes long.
Data: < Ò±§Â > 10 D2 B1 A7 C2 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001C2A5F00EC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C2A5EE5A10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000001C2A5F02A90, 16 bytes long.
Data: <ø4ð¥Â > F8 34 F0 A5 C2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C2A5F02770, 16 bytes long.
Data: <Ð4ð¥Â > D0 34 F0 A5 C2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C2A5EFD690, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000001C2A5F02130, 16 bytes long.
Data: <¨4ð¥Â > A8 34 F0 A5 C2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C2A5F026D0, 16 bytes long.
Data: < 4ð¥Â > 80 34 F0 A5 C2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C2A5F02220, 16 bytes long.
Data: <X4ð¥Â > 58 34 F0 A5 C2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C2A5F02090, 16 bytes long.
Data: <04ð¥Â > 30 34 F0 A5 C2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C2A5EFC5C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000001C2A5F02720, 16 bytes long.
Data: <X²î¥Â > 58 B2 EE A5 C2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C2A5EFE170, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001C2A5F02270, 16 bytes long.
Data: <0²î¥Â > 30 B2 EE A5 C2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C2A5F02630, 16 bytes long.
Data: < ²î¥Â > 08 B2 EE A5 C2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C2A5F025E0, 16 bytes long.
Data: <à±î¥Â > E0 B1 EE A5 C2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C2A5F02A40, 16 bytes long.
Data: <¸±î¥Â > B8 B1 EE A5 C2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C2A5F029F0, 16 bytes long.
Data: < ±î¥Â > 90 B1 EE A5 C2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C2A5F029A0, 16 bytes long.
Data: <h±î¥Â > 68 B1 EE A5 C2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C2A5EFE050, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000001C2A5F02860, 16 bytes long.
Data: <@±î¥Â > 40 B1 EE A5 C2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C2A5EEB140, 320 bytes long.
Data: <`(ð¥Â Pàï¥Â > 60 28 F0 A5 C2 01 00 00 50 E0 EF A5 C2 01 00 00
{268} normal block at 0x000001C2A5F021D0, 16 bytes long.
Data: < 4ð¥Â > 10 34 F0 A5 C2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C2A5F01F50, 16 bytes long.
Data: <è3ð¥Â > E8 33 F0 A5 C2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C2A5EFD5D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000001C2A5F02450, 16 bytes long.
Data: <À3ð¥Â > C0 33 F0 A5 C2 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C2A5EFDDB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000001C2A5F02B30, 16 bytes long.
Data: < 3ð¥Â > 08 33 F0 A5 C2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C2A5F02400, 16 bytes long.
Data: <à2ð¥Â > E0 32 F0 A5 C2 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C2A5F02950, 16 bytes long.
Data: <¸2ð¥Â > B8 32 F0 A5 C2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C2A5F02AE0, 16 bytes long.
Data: < 2ð¥Â > 90 32 F0 A5 C2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C2A5F01F00, 16 bytes long.
Data: <h2ð¥Â > 68 32 F0 A5 C2 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C2A5F024F0, 16 bytes long.
Data: <@2ð¥Â > 40 32 F0 A5 C2 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C2A5F023B0, 16 bytes long.
Data: < Àï¥Â > 80 C0 EF A5 C2 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001C2A5EFC080, 40 bytes long.
Data: <°#ð¥Â »²§Â > B0 23 F0 A5 C2 01 00 00 00 BB B2 A7 C2 01 00 00
{254} normal block at 0x000001C2A5F02310, 16 bytes long.
Data: < 2ð¥Â > 20 32 F0 A5 C2 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001C2A5F02680, 16 bytes long.
Data: <ø1ð¥Â > F8 31 F0 A5 C2 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001C2A5EFDCF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000001C2A5F02900, 16 bytes long.
Data: <Ð1ð¥Â > D0 31 F0 A5 C2 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001C2A5F031D0, 992 bytes long.
Data: < )ð¥Â ðÜï¥Â > 00 29 F0 A5 C2 01 00 00 F0 DC EF A5 C2 01 00 00
{86} normal block at 0x000001C2A5EFE110, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000001C2A5EF7DB0, 16 bytes long.
Data: <àÄï¥Â > E0 C4 EF A5 C2 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001C2A5EFC4E0, 40 bytes long.
Data: <°}ï¥Â áï¥Â > B0 7D EF A5 C2 01 00 00 10 E1 EF A5 C2 01 00 00
{63} normal block at 0x000001C2A5EF79A0, 16 bytes long.
Data: < ê‚ ö > 80 EA 82 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C2A5EF7B80, 16 bytes long.
Data: <@é‚ ö > 40 E9 82 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C2A5EF7B30, 16 bytes long.
Data: <øW ö > F8 57 7F 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C2A5EF7950, 16 bytes long.
Data: <ØW ö > D8 57 7F 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C2A5EF7EF0, 16 bytes long.
Data: <P ö > 50 04 7F 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C2A5EF7720, 16 bytes long.
Data: <0 ö > 30 04 7F 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001C2A5EF82B0, 16 bytes long.
Data: <à ö > E0 02 7F 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001C2A5EF74F0, 16 bytes long.
Data: < ö > 10 04 7F 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001C2A5EF7900, 16 bytes long.
Data: <p ö > 70 04 7F 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001C2A5EF74A0, 16 bytes long.
Data: < À} ö > 18 C0 7D 1C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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