Task 38643662
| Name | shp2_A07_A06_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8588_5 |
| Workunit | 31589614 |
| Created | 7 May 2026, 17:07:34 UTC |
| Sent | 7 May 2026, 17:07:37 UTC |
| Report deadline | 12 May 2026, 17:07:37 UTC |
| Received | 8 May 2026, 7:50:49 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 598374 |
| Run time | 24 min 6 sec |
| CPU time | 18 min 52 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 10,948.71 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 798.52 MB |
| Peak swap size | 7.06 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(null) nelze spustit.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:29:15 (908): wrapper (7.9.26016): starting
09:29:15 (908): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A06_0.pdb
QB_A07_A06_0.xml
QB_A07_A06.inpcrd
QB_A07_A06_input.yaml
QB_A07_A06.pdb
QB_A07_A06.prmtop
QB_A07_A06_sys.xml
run.bat
run.sh
09:29:25 (908): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:29:25 (908): 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
09:49:27 (908): C:/Windows/system32/cmd.exe exited; CPU time 1132.703125
09:49:27 (908): app exit status: 0x16
09:49:27 (908): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 19848635 bytes.
Dumping objects ->
{3835663} normal block at 0x00000231CCEFC7B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835652} normal block at 0x00000231CB314B70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835641} normal block at 0x00000231CB3150B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835630} normal block at 0x00000231CB314D30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835619} normal block at 0x00000231CB314F60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835588} normal block at 0x00000231CCF45E70, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835577} normal block at 0x00000231CCE5EDA0, 235 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) : {3835574} normal block at 0x00000231CB30D0B0, 8 bytes long.
Data: < nË1 > 00 00 6E CB 31 02 00 00
{3834747} normal block at 0x00000231CCE5EC70, 235 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 0x00000231CB30DE20, 8 bytes long.
Data: <@×/Ë1 > 40 D7 2F CB 31 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000231CB301030, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000231CB302400, 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 0x00000231CB3158E0, 16 bytes long.
Data: <¨h1Ë1 > A8 68 31 CB 31 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000231CB3156B0, 16 bytes long.
Data: < h1Ë1 > 80 68 31 CB 31 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000231CB30F760, 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 0x00000231CB316100, 16 bytes long.
Data: <Xh1Ë1 > 58 68 31 CB 31 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000231CB315890, 16 bytes long.
Data: <0h1Ë1 > 30 68 31 CB 31 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000231CB315B10, 16 bytes long.
Data: < h1Ë1 > 08 68 31 CB 31 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000231CB315DE0, 16 bytes long.
Data: <àg1Ë1 > E0 67 31 CB 31 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000231CB3149B0, 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 0x00000231CB316420, 16 bytes long.
Data: <x 0Ë1 > 78 07 30 CB 31 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000231CB30F4C0, 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 0x00000231CB3163D0, 16 bytes long.
Data: <P 0Ë1 > 50 07 30 CB 31 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000231CB315A70, 16 bytes long.
Data: <( 0Ë1 > 28 07 30 CB 31 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000231CB316380, 16 bytes long.
Data: < 0Ë1 > 00 07 30 CB 31 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000231CB315D90, 16 bytes long.
Data: <Ø 0Ë1 > D8 06 30 CB 31 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000231CB315FC0, 16 bytes long.
Data: <° 0Ë1 > B0 06 30 CB 31 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000231CB315750, 16 bytes long.
Data: < 0Ë1 > 88 06 30 CB 31 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000231CB3101E0, 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 0x00000231CB3162E0, 16 bytes long.
Data: <` 0Ë1 > 60 06 30 CB 31 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000231CB300660, 320 bytes long.
Data: <àb1Ë1 à 1Ë1 > E0 62 31 CB 31 02 00 00 E0 01 31 CB 31 02 00 00
{277} normal block at 0x00000231CB3161A0, 16 bytes long.
Data: <Àg1Ë1 > C0 67 31 CB 31 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000231CB315AC0, 16 bytes long.
Data: < g1Ë1 > 98 67 31 CB 31 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000231CB30F460, 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 0x00000231CB315D40, 16 bytes long.
Data: <pg1Ë1 > 70 67 31 CB 31 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000231CB30FD00, 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 0x00000231CB315A20, 16 bytes long.
Data: <¸f1Ë1 > B8 66 31 CB 31 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000231CB316150, 16 bytes long.
Data: < f1Ë1 > 90 66 31 CB 31 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000231CB316290, 16 bytes long.
Data: <hf1Ë1 > 68 66 31 CB 31 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000231CB316240, 16 bytes long.
Data: <@f1Ë1 > 40 66 31 CB 31 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000231CB3157A0, 16 bytes long.
Data: < f1Ë1 > 18 66 31 CB 31 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000231CB315700, 16 bytes long.
Data: <ðe1Ë1 > F0 65 31 CB 31 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000231CB315C50, 16 bytes long.
Data: < N1Ë1 > 80 4E 31 CB 31 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000231CB314E80, 40 bytes long.
Data: <P\1Ë1 p^ôÌ1 > 50 5C 31 CB 31 02 00 00 70 5E F4 CC 31 02 00 00
{263} normal block at 0x00000231CB3157F0, 16 bytes long.
Data: <Ðe1Ë1 > D0 65 31 CB 31 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000231CB316330, 16 bytes long.
Data: <¨e1Ë1 > A8 65 31 CB 31 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000231CB30F7C0, 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 0x00000231CB315660, 16 bytes long.
Data: < e1Ë1 > 80 65 31 CB 31 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000231CB316580, 992 bytes long.
Data: <`V1Ë1 À÷0Ë1 > 60 56 31 CB 31 02 00 00 C0 F7 30 CB 31 02 00 00
{95} normal block at 0x00000231CB30F580, 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 0x00000231CB30DDD0, 16 bytes long.
Data: <0å/Ë1 > 30 E5 2F CB 31 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000231CB2FE530, 40 bytes long.
Data: <ÐÝ0Ë1 õ0Ë1 > D0 DD 30 CB 31 02 00 00 80 F5 30 CB 31 02 00 00
{72} normal block at 0x00000231CB30DB50, 16 bytes long.
Data: < ê­@ö > 80 EA AD 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000231CB30D150, 16 bytes long.
Data: <@é­@ö > 40 E9 AD 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000231CB30DF10, 16 bytes long.
Data: <øWª@ö > F8 57 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000231CB30DFB0, 16 bytes long.
Data: <ØWª@ö > D8 57 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000231CB30DA60, 16 bytes long.
Data: <P ª@ö > 50 04 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000231CB30DD30, 16 bytes long.
Data: <0 ª@ö > 30 04 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000231CB30DCE0, 16 bytes long.
Data: <à ª@ö > E0 02 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000231CB30D970, 16 bytes long.
Data: < ª@ö > 10 04 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000231CB30DF60, 16 bytes long.
Data: <p ª@ö > 70 04 AA 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000231CB30D1A0, 16 bytes long.
Data: < À¨@ö > 18 C0 A8 40 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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