Task 38643900
| Name | shp2_A20_A15_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9524_5 |
| Workunit | 31589713 |
| Created | 7 May 2026, 22:28:12 UTC |
| Sent | 7 May 2026, 22:28:14 UTC |
| Report deadline | 12 May 2026, 22:28:14 UTC |
| Received | 8 May 2026, 1:38:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 624457 |
| Run time | 3 hours 8 min 39 sec |
| CPU time | 3 hours 7 min 15 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 1,100.36 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 822.02 MB |
| Peak swap size | 3.77 GB |
| Peak disk usage | 3.06 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>
00:29:36 (4124): wrapper (7.9.26016): starting
00:29:36 (4124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A15_0.pdb
QB_A20_A15_0.xml
QB_A20_A15.inpcrd
QB_A20_A15_input.yaml
QB_A20_A15.pdb
QB_A20_A15.prmtop
QB_A20_A15_sys.xml
run.bat
run.sh
00:29:38 (4124): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:29:38 (4124): 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
03:36:56 (4124): C:/Windows/system32/cmd.exe exited; CPU time 11235.781250
03:36:56 (4124): app exit status: 0x16
03:36:56 (4124): called boinc_finish(195)
0 bytes in 0 Free Blocks.
428 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: 157107714 bytes.
Dumping objects ->
{3835232} normal block at 0x000001E366CEF670, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835221} normal block at 0x000001E366CEEE90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835210} normal block at 0x000001E366CEECD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835199} normal block at 0x000001E366CEF600, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835188} normal block at 0x000001E3650B6C60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835157} normal block at 0x000001E366D38CB0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835146} normal block at 0x000001E366D4E810, 86 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) : {3835143} normal block at 0x000001E3650AABD0, 8 bytes long.
Data: < eã > 00 00 08 65 E3 01 00 00
{3834543} normal block at 0x000001E366D4E270, 86 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001E3650AAE50, 8 bytes long.
Data: <°zÜfã > B0 7A DC 66 E3 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E3650B04D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001E3650A61A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001E3650B7690, 16 bytes long.
Data: < † eã > 08 86 0B 65 E3 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E3650B7780, 16 bytes long.
Data: <à… eã > E0 85 0B 65 E3 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E3650AF210, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001E3650B7410, 16 bytes long.
Data: <¸… eã > B8 85 0B 65 E3 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E3650B75F0, 16 bytes long.
Data: < … eã > 90 85 0B 65 E3 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E3650B7960, 16 bytes long.
Data: <h… eã > 68 85 0B 65 E3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E3650B7AF0, 16 bytes long.
Data: <@… eã > 40 85 0B 65 E3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E3650B68E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001E3650B7640, 16 bytes long.
Data: <¸å eã > B8 E5 09 65 E3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E3650AEBB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001E3650B8090, 16 bytes long.
Data: < å eã > 90 E5 09 65 E3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E3650B7460, 16 bytes long.
Data: <hå eã > 68 E5 09 65 E3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E3650B7870, 16 bytes long.
Data: <@å eã > 40 E5 09 65 E3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E3650B7CD0, 16 bytes long.
Data: < å eã > 18 E5 09 65 E3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E3650B7D20, 16 bytes long.
Data: <ðä eã > F0 E4 09 65 E3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E3650B8040, 16 bytes long.
Data: <Èä eã > C8 E4 09 65 E3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E3650AE850, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001E3650B7910, 16 bytes long.
Data: < ä eã > A0 E4 09 65 E3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E36509E4A0, 320 bytes long.
Data: < y eã Pè eã > 10 79 0B 65 E3 01 00 00 50 E8 0A 65 E3 01 00 00
{277} normal block at 0x000001E3650B8180, 16 bytes long.
Data: < … eã > 20 85 0B 65 E3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E3650B7E10, 16 bytes long.
Data: <ø„ eã > F8 84 0B 65 E3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E3650AE910, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001E3650B7FF0, 16 bytes long.
Data: <Є eã > D0 84 0B 65 E3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E3650AE6D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001E3650B75A0, 16 bytes long.
Data: < „ eã > 18 84 0B 65 E3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E3650B8270, 16 bytes long.
Data: <ðƒ eã > F0 83 0B 65 E3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E3650B78C0, 16 bytes long.
Data: <ȃ eã > C8 83 0B 65 E3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E3650B7550, 16 bytes long.
Data: < ƒ eã > A0 83 0B 65 E3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E3650B7FA0, 16 bytes long.
Data: <xƒ eã > 78 83 0B 65 E3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E3650B7C80, 16 bytes long.
Data: <Pƒ eã > 50 83 0B 65 E3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E3650B7B40, 16 bytes long.
Data: <ào eã > E0 6F 0B 65 E3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E3650B6FE0, 40 bytes long.
Data: <@{ eã °ŒÓfã > 40 7B 0B 65 E3 01 00 00 B0 8C D3 66 E3 01 00 00
{263} normal block at 0x000001E3650B7E60, 16 bytes long.
Data: <0ƒ eã > 30 83 0B 65 E3 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E3650B8130, 16 bytes long.
Data: < ƒ eã > 08 83 0B 65 E3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E3650AEFD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001E3650B7F50, 16 bytes long.
Data: <à‚ eã > E0 82 0B 65 E3 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E3650B82E0, 992 bytes long.
Data: <P eã Ðï eã > 50 7F 0B 65 E3 01 00 00 D0 EF 0A 65 E3 01 00 00
{95} normal block at 0x000001E3650AF270, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001E3650AA860, 16 bytes long.
Data: <ðk eã > F0 6B 0B 65 E3 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001E3650B6BF0, 40 bytes long.
Data: <`¨ eã pò eã > 60 A8 0A 65 E3 01 00 00 70 F2 0A 65 E3 01 00 00
{72} normal block at 0x000001E3650AB1C0, 16 bytes long.
Data: < ê/½ö > 80 EA 2F BD F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001E3650AB170, 16 bytes long.
Data: <@é/½ö > 40 E9 2F BD F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E3650AB120, 16 bytes long.
Data: <øW,½ö > F8 57 2C BD F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E3650AA680, 16 bytes long.
Data: <ØW,½ö > D8 57 2C BD F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E3650AAC70, 16 bytes long.
Data: <P ,½ö > 50 04 2C BD F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E3650AA400, 16 bytes long.
Data: <0 ,½ö > 30 04 2C BD F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E3650AAAE0, 16 bytes long.
Data: <à ,½ö > E0 02 2C BD F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E3650AB0D0, 16 bytes long.
Data: < ,½ö > 10 04 2C BD F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E3650AAD10, 16 bytes long.
Data: <p ,½ö > 70 04 2C BD F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E3650AA810, 16 bytes long.
Data: < À*½ö > 18 C0 2A BD F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra