Task 38643013
| Name | shp2_A09_A08_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5706_0 |
| Workunit | 31589634 |
| Created | 7 May 2026, 10:36:49 UTC |
| Sent | 7 May 2026, 10:36:52 UTC |
| Report deadline | 12 May 2026, 10:36:52 UTC |
| Received | 7 May 2026, 11:06:09 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 594178 |
| Run time | 25 min 5 sec |
| CPU time | 21 min 6 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 13,495.68 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 727.38 MB |
| Peak swap size | 10.00 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>
06:37:53 (445164): wrapper (7.9.26016): starting
06:37:53 (445164): 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
06:37:54 (445164): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:37:54 (445164): 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\19\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\19\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\19\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\19\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\19\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\19\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
07:04:05 (445164): C:/Windows/system32/cmd.exe exited; CPU time 1266.609375
07:04:05 (445164): app exit status: 0x16
07:04:05 (445164): 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: 27934977 bytes.
Dumping objects ->
{3835280} normal block at 0x000001BA4E280920, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835269} normal block at 0x000001BA4E281410, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x000001BA4E280CA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835247} normal block at 0x000001BA4E281640, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x000001BA4E2813A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835205} normal block at 0x000001BA4E32D590, 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) : {3835192} normal block at 0x000001BA4C5FBDC0, 8 bytes long.
Data: < Nº > 00 00 04 4E BA 01 00 00
{3833957} normal block at 0x000001BA4C5FC220, 8 bytes long.
Data: <PË^Lº > 50 CB 5E 4C BA 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001BA4C5F0320, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001BA4C5EC7E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001BA4C604850, 16 bytes long.
Data: <¸R`Lº > B8 52 60 4C BA 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BA4C604670, 16 bytes long.
Data: < R`Lº > 90 52 60 4C BA 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001BA4C5FE2D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001BA4C6040D0, 16 bytes long.
Data: <hR`Lº > 68 52 60 4C BA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BA4C6048F0, 16 bytes long.
Data: <@R`Lº > 40 52 60 4C BA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001BA4C6045D0, 16 bytes long.
Data: < R`Lº > 18 52 60 4C BA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BA4C6043A0, 16 bytes long.
Data: <ðQ`Lº > F0 51 60 4C BA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001BA4C5FDD90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001BA4C604300, 16 bytes long.
Data: < ç^Lº > 08 E7 5E 4C BA 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BA4C5FED50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001BA4C6046C0, 16 bytes long.
Data: <àæ^Lº > E0 E6 5E 4C BA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BA4C6047B0, 16 bytes long.
Data: <¸æ^Lº > B8 E6 5E 4C BA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BA4C603EF0, 16 bytes long.
Data: < æ^Lº > 90 E6 5E 4C BA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BA4C604580, 16 bytes long.
Data: <hæ^Lº > 68 E6 5E 4C BA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001BA4C604620, 16 bytes long.
Data: <@æ^Lº > 40 E6 5E 4C BA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BA4C6043F0, 16 bytes long.
Data: < æ^Lº > 18 E6 5E 4C BA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BA4C5FE9F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001BA4C604A80, 16 bytes long.
Data: <ðå^Lº > F0 E5 5E 4C BA 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BA4C5EE5F0, 320 bytes long.
Data: < J`Lº ðé_Lº > 80 4A 60 4C BA 01 00 00 F0 E9 5F 4C BA 01 00 00
{274} normal block at 0x000001BA4C6044E0, 16 bytes long.
Data: <ÐQ`Lº > D0 51 60 4C BA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BA4C604760, 16 bytes long.
Data: <¨Q`Lº > A8 51 60 4C BA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001BA4C5FE270, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001BA4C603FE0, 16 bytes long.
Data: < Q`Lº > 80 51 60 4C BA 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BA4C5FEFF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001BA4C604530, 16 bytes long.
Data: <ÈP`Lº > C8 50 60 4C BA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BA4C604800, 16 bytes long.
Data: < P`Lº > A0 50 60 4C BA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BA4C603EA0, 16 bytes long.
Data: <xP`Lº > 78 50 60 4C BA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BA4C604B20, 16 bytes long.
Data: <PP`Lº > 50 50 60 4C BA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BA4C603D10, 16 bytes long.
Data: <(P`Lº > 28 50 60 4C BA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BA4C604120, 16 bytes long.
Data: < P`Lº > 00 50 60 4C BA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BA4C604710, 16 bytes long.
Data: <ÐÛ_Lº > D0 DB 5F 4C BA 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BA4C5FDBD0, 40 bytes long.
Data: < G`Lº Õ2Nº > 10 47 60 4C BA 01 00 00 90 D5 32 4E BA 01 00 00
{260} normal block at 0x000001BA4C603F90, 16 bytes long.
Data: <àO`Lº > E0 4F 60 4C BA 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001BA4C603DB0, 16 bytes long.
Data: <¸O`Lº > B8 4F 60 4C BA 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001BA4C5FE750, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001BA4C604A30, 16 bytes long.
Data: < O`Lº > 90 4F 60 4C BA 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001BA4C604F90, 992 bytes long.
Data: <0J`Lº Pç_Lº > 30 4A 60 4C BA 01 00 00 50 E7 5F 4C BA 01 00 00
{92} normal block at 0x000001BA4C5FECF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001BA4C5FC3B0, 16 bytes long.
Data: < Ú_Lº > 80 DA 5F 4C BA 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001BA4C5FDA80, 40 bytes long.
Data: <°Ã_Lº ðì_Lº > B0 C3 5F 4C BA 01 00 00 F0 EC 5F 4C BA 01 00 00
{69} normal block at 0x000001BA4C5FC680, 16 bytes long.
Data: < êÿÈ÷ > 80 EA FF C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001BA4C5FBB90, 16 bytes long.
Data: <@éÿÈ÷ > 40 E9 FF C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001BA4C5FBEB0, 16 bytes long.
Data: <øWüÈ÷ > F8 57 FC C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BA4C5FC130, 16 bytes long.
Data: <ØWüÈ÷ > D8 57 FC C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BA4C5FC090, 16 bytes long.
Data: <P üÈ÷ > 50 04 FC C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BA4C5FB8C0, 16 bytes long.
Data: <0 üÈ÷ > 30 04 FC C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BA4C5FC310, 16 bytes long.
Data: <à üÈ÷ > E0 02 FC C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001BA4C5FC2C0, 16 bytes long.
Data: < üÈ÷ > 10 04 FC C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001BA4C5FB9B0, 16 bytes long.
Data: <p üÈ÷ > 70 04 FC C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001BA4C5FC630, 16 bytes long.
Data: < ÀúÈ÷ > 18 C0 FA C8 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra