Task 38643604
| Name | shp2_A09_A08_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5437_8 |
| Workunit | 31589638 |
| Created | 7 May 2026, 16:14:17 UTC |
| Sent | 7 May 2026, 16:14:20 UTC |
| Report deadline | 12 May 2026, 16:14:20 UTC |
| Received | 7 May 2026, 17:30:48 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 611943 |
| Run time | 4 min |
| CPU time | 2 min 9 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,258.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 707.33 MB |
| Peak swap size | 5.28 GB |
| Peak disk usage | 2.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
(null) nelze spustit.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:26:00 (8492): wrapper (7.9.26016): starting
19:26:00 (8492): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
19:26:03 (8492): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:26:03 (8492): 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 'D:\BOINC\Data\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 'D:\BOINC\Data\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 "D:\BOINC\Data\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINC\Data\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINC\Data\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINC\Data\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINC\Data\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\Data\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\Data\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\Data\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\Data\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
19:28:33 (8492): C:/Windows/system32/cmd.exe exited; CPU time 129.234375
19:28:33 (8492): app exit status: 0x16
19:28:33 (8492): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 2686963 bytes.
Dumping objects ->
{3835272} normal block at 0x000001A0D4A60840, 48 bytes long.
Data: <PATH=D:\BOINC\Da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61
{3835261} normal block at 0x000001A0D4C21930, 32 bytes long.
Data: <HOME=D:\BOINC\Da> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61
{3835250} normal block at 0x000001A0D4C219F0, 32 bytes long.
Data: <TMP=D:\BOINC\Dat> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61 74
{3835239} normal block at 0x000001A0D4C21750, 32 bytes long.
Data: <TEMP=D:\BOINC\Da> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61
{3835228} normal block at 0x000001A0D4C20AF0, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3835197} normal block at 0x000001A0D4A612C0, 48 bytes long.
Data: <PATH=D:\BOINC\Da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61
{3835186} normal block at 0x000001A0D30DA250, 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) : {3835183} normal block at 0x000001A0D308D7E0, 8 bytes long.
Data: < Ó  > 00 00 04 D3 A0 01 00 00
{3834576} normal block at 0x000001A0D30DA590, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833973} normal block at 0x000001A0D308DD80, 8 bytes long.
Data: <Àd Ó  > C0 64 07 D3 A0 01 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001A0D308BF80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001A0D3078740, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x000001A0D308DA60, 16 bytes long.
Data: <¸á Ó  > B8 E1 08 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001A0D308D650, 16 bytes long.
Data: < á Ó  > 90 E1 08 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001A0D3087D90, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x000001A0D308D5B0, 16 bytes long.
Data: <há Ó  > 68 E1 08 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001A0D308DC90, 16 bytes long.
Data: <@á Ó  > 40 E1 08 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001A0D308D560, 16 bytes long.
Data: < á Ó  > 18 E1 08 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A0D308D470, 16 bytes long.
Data: <ðà Ó  > F0 E0 08 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A0D3089710, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x000001A0D308D970, 16 bytes long.
Data: <Hu Ó  > 48 75 07 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A0D3087310, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x000001A0D308CF20, 16 bytes long.
Data: < u Ó  > 20 75 07 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A0D308DDD0, 16 bytes long.
Data: <øt Ó  > F8 74 07 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A0D308D510, 16 bytes long.
Data: <Ðt Ó  > D0 74 07 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A0D308D420, 16 bytes long.
Data: <¨t Ó  > A8 74 07 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A0D308D3D0, 16 bytes long.
Data: < t Ó  > 80 74 07 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A0D308D240, 16 bytes long.
Data: <Xt Ó  > 58 74 07 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A0D3088090, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x000001A0D308D100, 16 bytes long.
Data: <0t Ó  > 30 74 07 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A0D3077430, 320 bytes long.
Data: < Ñ Ó  Ó  > 00 D1 08 D3 A0 01 00 00 90 80 08 D3 A0 01 00 00
{282} normal block at 0x000001A0D308DE20, 16 bytes long.
Data: <Ðà Ó  > D0 E0 08 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A0D308D4C0, 16 bytes long.
Data: <¨à Ó  > A8 E0 08 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A0D3087FD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x000001A0D308D920, 16 bytes long.
Data: < à Ó  > 80 E0 08 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A0D3087370, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x000001A0D308DA10, 16 bytes long.
Data: <Èß Ó  > C8 DF 08 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A0D308D8D0, 16 bytes long.
Data: < ß Ó  > A0 DF 08 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A0D308D380, 16 bytes long.
Data: <xß Ó  > 78 DF 08 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A0D308D330, 16 bytes long.
Data: <Pß Ó  > 50 DF 08 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A0D308D290, 16 bytes long.
Data: <(ß Ó  > 28 DF 08 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A0D308DD30, 16 bytes long.
Data: < ß Ó  > 00 DF 08 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A0D308DCE0, 16 bytes long.
Data: < ” Ó  > 00 94 08 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A0D3089400, 40 bytes long.
Data: <àÜ Ó  À ¦Ô  > E0 DC 08 D3 A0 01 00 00 C0 12 A6 D4 A0 01 00 00
{268} normal block at 0x000001A0D308D6F0, 16 bytes long.
Data: <àÞ Ó  > E0 DE 08 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A0D308D0B0, 16 bytes long.
Data: <¸Þ Ó  > B8 DE 08 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A0D3088030, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x000001A0D308D1A0, 16 bytes long.
Data: < Þ Ó  > 90 DE 08 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A0D308DE90, 992 bytes long.
Data: < Ñ Ó  0 Ó  > A0 D1 08 D3 A0 01 00 00 30 80 08 D3 A0 01 00 00
{100} normal block at 0x000001A0D3087F70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x000001A0D307C090, 16 bytes long.
Data: < – Ó  > A0 96 08 D3 A0 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000001A0D30896A0, 40 bytes long.
Data: < À Ó  p Ó  > 90 C0 07 D3 A0 01 00 00 70 7F 08 D3 A0 01 00 00
{77} normal block at 0x000001A0D307BBE0, 16 bytes long.
Data: < ê Íö > 80 EA 1A CD F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001A0D307BA50, 16 bytes long.
Data: <@é Íö > 40 E9 1A CD F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001A0D307BA00, 16 bytes long.
Data: <øW Íö > F8 57 17 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001A0D307BB40, 16 bytes long.
Data: <ØW Íö > D8 57 17 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001A0D307B910, 16 bytes long.
Data: <P Íö > 50 04 17 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001A0D307BDC0, 16 bytes long.
Data: <0 Íö > 30 04 17 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001A0D307BD20, 16 bytes long.
Data: <à Íö > E0 02 17 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001A0D307B500, 16 bytes long.
Data: < Íö > 10 04 17 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A0D307BCD0, 16 bytes long.
Data: <p Íö > 70 04 17 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A0D307BFF0, 16 bytes long.
Data: < À Íö > 18 C0 15 CD F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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