Task 38643969
| Name | shp2_A20_A15_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0318_4 |
| Workunit | 31589710 |
| Created | 8 May 2026, 0:05:27 UTC |
| Sent | 8 May 2026, 0:05:31 UTC |
| Report deadline | 13 May 2026, 0:05:31 UTC |
| Received | 8 May 2026, 1:09:57 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 506550 |
| Run time | 58 min 22 sec |
| CPU time | 58 min 22 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,073.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 823.64 MB |
| Peak swap size | 13.31 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:10:57 (2700): wrapper (7.9.26016): starting
17:10:57 (2700): 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
17:11:01 (2700): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:11:01 (2700): 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
18:08:33 (2700): C:/Windows/system32/cmd.exe exited; CPU time 3502.656250
18:08:33 (2700): app exit status: 0x16
18:08:33 (2700): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 43171449 bytes.
Dumping objects ->
{3835320} normal block at 0x000001273CE789E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835309} normal block at 0x000001273CE78890, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835298} normal block at 0x000001273CE782E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835287} normal block at 0x000001273B054E10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835276} normal block at 0x000001273B054B00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835245} normal block at 0x000001273CE883B0, 64 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 0x000001273B07A320, 155 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) : {3835231} normal block at 0x000001273B04B5B0, 8 bytes long.
Data: < ý:' > 00 00 FD 3A 27 01 00 00
{3834583} normal block at 0x000001273B079EC0, 155 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001273B04AE80, 8 bytes long.
Data: < D ;' > 10 44 05 3B 27 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001273B051470, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001273B046820, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001273B055A90, 16 bytes long.
Data: <Xj ;' > 58 6A 05 3B 27 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001273B056210, 16 bytes long.
Data: <0j ;' > 30 6A 05 3B 27 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001273B04E3D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001273B056120, 16 bytes long.
Data: < j ;' > 08 6A 05 3B 27 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001273B055B30, 16 bytes long.
Data: <ài ;' > E0 69 05 3B 27 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001273B055EA0, 16 bytes long.
Data: <¸i ;' > B8 69 05 3B 27 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001273B055E00, 16 bytes long.
Data: < i ;' > 90 69 05 3B 27 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001273B0550B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001273B056030, 16 bytes long.
Data: <Hµ ;' > 48 B5 03 3B 27 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001273B04ED30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001273B055900, 16 bytes long.
Data: < µ ;' > 20 B5 03 3B 27 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001273B0561C0, 16 bytes long.
Data: <ø´ ;' > F8 B4 03 3B 27 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001273B055E50, 16 bytes long.
Data: <д ;' > D0 B4 03 3B 27 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001273B0559F0, 16 bytes long.
Data: <¨´ ;' > A8 B4 03 3B 27 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001273B055DB0, 16 bytes long.
Data: < ´ ;' > 80 B4 03 3B 27 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001273B055D60, 16 bytes long.
Data: <X´ ;' > 58 B4 03 3B 27 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001273B04E790, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001273B0558B0, 16 bytes long.
Data: <0´ ;' > 30 B4 03 3B 27 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001273B03B430, 320 bytes long.
Data: <°X ;' ç ;' > B0 58 05 3B 27 01 00 00 90 E7 04 3B 27 01 00 00
{275} normal block at 0x000001273B055860, 16 bytes long.
Data: <pi ;' > 70 69 05 3B 27 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001273B055D10, 16 bytes long.
Data: <Hi ;' > 48 69 05 3B 27 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001273B04EE50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001273B055CC0, 16 bytes long.
Data: < i ;' > 20 69 05 3B 27 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001273B04E310, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001273B055C70, 16 bytes long.
Data: <hh ;' > 68 68 05 3B 27 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001273B0560D0, 16 bytes long.
Data: <@h ;' > 40 68 05 3B 27 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001273B055810, 16 bytes long.
Data: < h ;' > 18 68 05 3B 27 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001273B056440, 16 bytes long.
Data: <ðg ;' > F0 67 05 3B 27 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001273B055950, 16 bytes long.
Data: <Èg ;' > C8 67 05 3B 27 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001273B056260, 16 bytes long.
Data: < g ;' > A0 67 05 3B 27 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001273B055B80, 16 bytes long.
Data: < N ;' > 80 4E 05 3B 27 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001273B054E80, 40 bytes long.
Data: < [ ;' °ƒè<' > 80 5B 05 3B 27 01 00 00 B0 83 E8 3C 27 01 00 00
{261} normal block at 0x000001273B055FE0, 16 bytes long.
Data: < g ;' > 80 67 05 3B 27 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001273B0565D0, 16 bytes long.
Data: <Xg ;' > 58 67 05 3B 27 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001273B04E8B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001273B056170, 16 bytes long.
Data: <0g ;' > 30 67 05 3B 27 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001273B056730, 992 bytes long.
Data: <pa ;' °è ;' > 70 61 05 3B 27 01 00 00 B0 E8 04 3B 27 01 00 00
{93} normal block at 0x000001273B04E6D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001273B04B470, 16 bytes long.
Data: <°I ;' > B0 49 05 3B 27 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001273B0549B0, 40 bytes long.
Data: <p´ ;' Ðæ ;' > 70 B4 04 3B 27 01 00 00 D0 E6 04 3B 27 01 00 00
{70} normal block at 0x000001273B04A7A0, 16 bytes long.
Data: < ê 8ö > 80 EA 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001273B04B420, 16 bytes long.
Data: <@é 8ö > 40 E9 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001273B04AED0, 16 bytes long.
Data: <øW 8ö > F8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001273B04B560, 16 bytes long.
Data: <ØW 8ö > D8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001273B04AA20, 16 bytes long.
Data: <P 8ö > 50 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001273B04B2E0, 16 bytes long.
Data: <0 8ö > 30 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001273B04B240, 16 bytes long.
Data: <à 8ö > E0 02 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001273B04B150, 16 bytes long.
Data: < 8ö > 10 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001273B04A980, 16 bytes long.
Data: <p 8ö > 70 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001273B04AC50, 16 bytes long.
Data: < À 8ö > 18 C0 07 38 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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