Task 38644731
| Name | shp2_A09_A08_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4270_5 |
| Workunit | 31589635 |
| Created | 9 May 2026, 9:54:39 UTC |
| Sent | 9 May 2026, 9:54:45 UTC |
| Report deadline | 14 May 2026, 9:54:45 UTC |
| Received | 9 May 2026, 14:14:01 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 596137 |
| Run time | 12 min |
| CPU time | 10 min 44 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,672.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 702.79 MB |
| Peak swap size | 3.95 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:02:53 (593228): wrapper (7.9.26016): starting
16:02:53 (593228): 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
16:02:55 (593228): Library/usr/bin/tar.exe exited; CPU time 0.031250
16:02:55 (593228): 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
16:13:40 (593228): C:/Windows/system32/cmd.exe exited; CPU time 644.359375
16:13:40 (593228): app exit status: 0x16
16:13:40 (593228): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 6993879 bytes.
Dumping objects ->
{3835186} normal block at 0x000001C14DB35660, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835175} normal block at 0x000001C14DB35510, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835164} normal block at 0x000001C14DB35D60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835153} normal block at 0x000001C14DB35E40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835142} normal block at 0x000001C14BF9B050, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835111} normal block at 0x000001C14DA8D910, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835098} normal block at 0x000001C14BF96690, 8 bytes long.
Data: < õKÁ > 00 00 F5 4B C1 01 00 00
{3833953} normal block at 0x000001C14BF96F00, 8 bytes long.
Data: < MÁ > 00 B2 B2 4D C1 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001C14BFA2DD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C14BF85B00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001C14BFA4810, 16 bytes long.
Data: <HQúKÁ > 48 51 FA 4B C1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C14BFA3FA0, 16 bytes long.
Data: < QúKÁ > 20 51 FA 4B C1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C14BF9CFB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001C14BFA3E60, 16 bytes long.
Data: <øPúKÁ > F8 50 FA 4B C1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C14BFA3F50, 16 bytes long.
Data: <ÐPúKÁ > D0 50 FA 4B C1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C14BFA4360, 16 bytes long.
Data: <¨PúKÁ > A8 50 FA 4B C1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C14BFA4DB0, 16 bytes long.
Data: < PúKÁ > 80 50 FA 4B C1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C14BF9B210, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001C14BFA49A0, 16 bytes long.
Data: < ZøKÁ > 98 5A F8 4B C1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C14BF9CF50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001C14BFA4900, 16 bytes long.
Data: <pZøKÁ > 70 5A F8 4B C1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C14BFA4270, 16 bytes long.
Data: <HZøKÁ > 48 5A F8 4B C1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C14BFA4220, 16 bytes long.
Data: < ZøKÁ > 20 5A F8 4B C1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C14BFA4770, 16 bytes long.
Data: <øYøKÁ > F8 59 F8 4B C1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C14BFA4630, 16 bytes long.
Data: <ÐYøKÁ > D0 59 F8 4B C1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C14BFA4860, 16 bytes long.
Data: <¨YøKÁ > A8 59 F8 4B C1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C14BF9D190, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001C14BFA4B80, 16 bytes long.
Data: < YøKÁ > 80 59 F8 4B C1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C14BF85980, 320 bytes long.
Data: < KúKÁ ÑùKÁ > 80 4B FA 4B C1 01 00 00 90 D1 F9 4B C1 01 00 00
{272} normal block at 0x000001C14BFA45E0, 16 bytes long.
Data: <`PúKÁ > 60 50 FA 4B C1 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C14BFA3F00, 16 bytes long.
Data: <8PúKÁ > 38 50 FA 4B C1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C14BF9D2B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001C14BFA4BD0, 16 bytes long.
Data: < PúKÁ > 10 50 FA 4B C1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C14BF9D130, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001C14BFA4950, 16 bytes long.
Data: <XOúKÁ > 58 4F FA 4B C1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C14BFA48B0, 16 bytes long.
Data: <0OúKÁ > 30 4F FA 4B C1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C14BFA4400, 16 bytes long.
Data: < OúKÁ > 08 4F FA 4B C1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C14BFA40E0, 16 bytes long.
Data: <àNúKÁ > E0 4E FA 4B C1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C14BFA4310, 16 bytes long.
Data: <¸NúKÁ > B8 4E FA 4B C1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C14BFA4A40, 16 bytes long.
Data: < NúKÁ > 90 4E FA 4B C1 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C14BFA4590, 16 bytes long.
Data: <гùKÁ > D0 B3 F9 4B C1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C14BF9B3D0, 40 bytes long.
Data: < EúKÁ Ù¨MÁ > 90 45 FA 4B C1 01 00 00 10 D9 A8 4D C1 01 00 00
{258} normal block at 0x000001C14BFA4680, 16 bytes long.
Data: <pNúKÁ > 70 4E FA 4B C1 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C14BFA49F0, 16 bytes long.
Data: <HNúKÁ > 48 4E FA 4B C1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C14BF9C830, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001C14BFA42C0, 16 bytes long.
Data: < NúKÁ > 20 4E FA 4B C1 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001C14BFA4E20, 992 bytes long.
Data: <ÀBúKÁ 0ÈùKÁ > C0 42 FA 4B C1 01 00 00 30 C8 F9 4B C1 01 00 00
{90} normal block at 0x000001C14BF9C9B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001C14BF96CD0, 16 bytes long.
Data: < ¯ùKÁ > 00 AF F9 4B C1 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001C14BF9AF00, 40 bytes long.
Data: <ÐlùKÁ °ÉùKÁ > D0 6C F9 4B C1 01 00 00 B0 C9 F9 4B C1 01 00 00
{67} normal block at 0x000001C14BF96C80, 16 bytes long.
Data: < ê:¯÷ > 80 EA 3A AF F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C14BF970E0, 16 bytes long.
Data: <@é:¯÷ > 40 E9 3A AF F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C14BF964B0, 16 bytes long.
Data: <øW7¯÷ > F8 57 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C14BF96B40, 16 bytes long.
Data: <ØW7¯÷ > D8 57 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C14BF96280, 16 bytes long.
Data: <P 7¯÷ > 50 04 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C14BF96320, 16 bytes long.
Data: <0 7¯÷ > 30 04 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C14BF96EB0, 16 bytes long.
Data: <à 7¯÷ > E0 02 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C14BF96640, 16 bytes long.
Data: < 7¯÷ > 10 04 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C14BF96730, 16 bytes long.
Data: <p 7¯÷ > 70 04 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C14BF96500, 16 bytes long.
Data: < À5¯÷ > 18 C0 35 AF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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