Task 38643055
| Name | shp2_A17_A19_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6793_0 |
| Workunit | 31589674 |
| Created | 7 May 2026, 10:40:49 UTC |
| Sent | 7 May 2026, 10:40:52 UTC |
| Report deadline | 12 May 2026, 10:40:52 UTC |
| Received | 7 May 2026, 11:00:43 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648967 |
| Run time | 18 min 14 sec |
| CPU time | 17 min 4 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,856.34 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 739.97 MB |
| Peak swap size | 10.03 GB |
| Peak disk usage | 3.33 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:42:11 (27212): wrapper (7.9.26016): starting
04:42:11 (27212): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A19_0.pdb
QB_A17_A19_0.xml
QB_A17_A19.inpcrd
QB_A17_A19_input.yaml
QB_A17_A19.pdb
QB_A17_A19.prmtop
QB_A17_A19_sys.xml
run.bat
run.sh
04:42:13 (27212): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:42:13 (27212): 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\24\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\24\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\24\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\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\24\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\24\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
04:59:17 (27212): C:/Windows/system32/cmd.exe exited; CPU time 1024.375000
04:59:17 (27212): app exit status: 0x16
04:59:17 (27212): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 20950975 bytes.
Dumping objects ->
{3835606} normal block at 0x000002CCBF40C900, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835595} normal block at 0x000002CCBF40C9E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835584} normal block at 0x000002CCBF40D070, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835573} normal block at 0x000002CCBF40D1C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835562} normal block at 0x000002CCBF40CBA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835531} normal block at 0x000002CCBF35DC90, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835520} normal block at 0x000002CCBF3BEFF0, 102 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) : {3835517} normal block at 0x000002CCBD6C82D0, 8 bytes long.
Data: < c½Ì > 00 00 63 BD CC 02 00 00
{3834720} normal block at 0x000002CCBF3BF200, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x000002CCBD6C8000, 8 bytes long.
Data: <°æ;¿Ì > B0 E6 3B BF CC 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002CCBD6D18D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002CCBD6BBDA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000002CCBD6D30E0, 16 bytes long.
Data: <ØIm½Ì > D8 49 6D BD CC 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002CCBD6D2F00, 16 bytes long.
Data: <°Im½Ì > B0 49 6D BD CC 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002CCBD6C8990, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000002CCBD6D2FF0, 16 bytes long.
Data: < Im½Ì > 88 49 6D BD CC 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002CCBD6D3310, 16 bytes long.
Data: <`Im½Ì > 60 49 6D BD CC 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002CCBD6D2820, 16 bytes long.
Data: <8Im½Ì > 38 49 6D BD CC 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002CCBD6D3040, 16 bytes long.
Data: < Im½Ì > 10 49 6D BD CC 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002CCBD6CF710, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000002CCBD6D27D0, 16 bytes long.
Data: < `k½Ì > 88 60 6B BD CC 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002CCBD6C91D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000002CCBD6D2E60, 16 bytes long.
Data: <``k½Ì > 60 60 6B BD CC 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002CCBD6D2DC0, 16 bytes long.
Data: <8`k½Ì > 38 60 6B BD CC 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002CCBD6D2D20, 16 bytes long.
Data: < `k½Ì > 10 60 6B BD CC 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002CCBD6D2AA0, 16 bytes long.
Data: <è_k½Ì > E8 5F 6B BD CC 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002CCBD6D2780, 16 bytes long.
Data: <À_k½Ì > C0 5F 6B BD CC 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002CCBD6D2F50, 16 bytes long.
Data: < _k½Ì > 98 5F 6B BD CC 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002CCBD6C9110, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000002CCBD6D2C30, 16 bytes long.
Data: <p_k½Ì > 70 5F 6B BD CC 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002CCBD6B5F70, 320 bytes long.
Data: <0,m½Ì ‘l½Ì > 30 2C 6D BD CC 02 00 00 10 91 6C BD CC 02 00 00
{278} normal block at 0x000002CCBD6D3540, 16 bytes long.
Data: <ðHm½Ì > F0 48 6D BD CC 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002CCBD6D2BE0, 16 bytes long.
Data: <ÈHm½Ì > C8 48 6D BD CC 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002CCBD6C9350, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000002CCBD6D2910, 16 bytes long.
Data: < Hm½Ì > A0 48 6D BD CC 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002CCBD6C8ED0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000002CCBD6D35E0, 16 bytes long.
Data: <èGm½Ì > E8 47 6D BD CC 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002CCBD6D2B90, 16 bytes long.
Data: <ÀGm½Ì > C0 47 6D BD CC 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002CCBD6D3590, 16 bytes long.
Data: < Gm½Ì > 98 47 6D BD CC 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002CCBD6D3450, 16 bytes long.
Data: <pGm½Ì > 70 47 6D BD CC 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002CCBD6D3270, 16 bytes long.
Data: <HGm½Ì > 48 47 6D BD CC 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002CCBD6D2CD0, 16 bytes long.
Data: < Gm½Ì > 20 47 6D BD CC 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002CCBD6D2730, 16 bytes long.
Data: <0öl½Ì > 30 F6 6C BD CC 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002CCBD6CF630, 40 bytes long.
Data: <0'm½Ì Ü5¿Ì > 30 27 6D BD CC 02 00 00 90 DC 35 BF CC 02 00 00
{264} normal block at 0x000002CCBD6D32C0, 16 bytes long.
Data: < Gm½Ì > 00 47 6D BD CC 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002CCBD6D26E0, 16 bytes long.
Data: <ØFm½Ì > D8 46 6D BD CC 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002CCBD6C9170, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000002CCBD6D34A0, 16 bytes long.
Data: <°Fm½Ì > B0 46 6D BD CC 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002CCBD6D46B0, 992 bytes long.
Data: < 4m½Ì p‘l½Ì > A0 34 6D BD CC 02 00 00 70 91 6C BD CC 02 00 00
{96} normal block at 0x000002CCBD6C8FF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000002CCBD6C7CE0, 16 bytes long.
Data: <pôl½Ì > 70 F4 6C BD CC 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000002CCBD6CF470, 40 bytes long.
Data: <à|l½Ì ð l½Ì > E0 7C 6C BD CC 02 00 00 F0 8F 6C BD CC 02 00 00
{73} normal block at 0x000002CCBD6C7DD0, 16 bytes long.
Data: < ê 1÷ > 80 EA 10 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002CCBD6C7C90, 16 bytes long.
Data: <@é 1÷ > 40 E9 10 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002CCBD6C7650, 16 bytes long.
Data: <øW 1÷ > F8 57 0D 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002CCBD6C7D80, 16 bytes long.
Data: <ØW 1÷ > D8 57 0D 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002CCBD6C8410, 16 bytes long.
Data: <P 1÷ > 50 04 0D 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002CCBD6C7E20, 16 bytes long.
Data: <0 1÷ > 30 04 0D 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002CCBD6C8230, 16 bytes long.
Data: <à 1÷ > E0 02 0D 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002CCBD6C7C40, 16 bytes long.
Data: < 1÷ > 10 04 0D 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002CCBD6C7BF0, 16 bytes long.
Data: <p 1÷ > 70 04 0D 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002CCBD6C7A10, 16 bytes long.
Data: < À 1÷ > 18 C0 0B 31 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra