Task 38643557
| Name | shp2_A09_A08_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5446_7 |
| Workunit | 31589636 |
| Created | 7 May 2026, 15:34:40 UTC |
| Sent | 7 May 2026, 15:34:50 UTC |
| Report deadline | 12 May 2026, 15:34:50 UTC |
| Received | 7 May 2026, 23:29:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651346 |
| Run time | 5 min 38 sec |
| CPU time | 4 min 22 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,331.45 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 761.91 MB |
| Peak swap size | 13.09 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:23:41 (14156): wrapper (7.9.26016): starting
18:23:41 (14156): 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
18:23:42 (14156): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:23:42 (14156): 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
18:28:46 (14156): C:/Windows/system32/cmd.exe exited; CPU time 262.468750
18:28:46 (14156): app exit status: 0x16
18:28:46 (14156): 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: 3502429 bytes.
Dumping objects ->
{3835565} normal block at 0x000001E0DF2A26F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835554} normal block at 0x000001E0DF2A2840, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835543} normal block at 0x000001E0DF2A2A00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835532} normal block at 0x000001E0DF2A27D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835521} normal block at 0x000001E0DF2A2CA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835490} normal block at 0x000001E0E11359B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835479} normal block at 0x000001E0DF2A32C0, 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) : {3835476} normal block at 0x000001E0DF29D5A0, 8 bytes long.
Data: < wßà > 00 00 77 DF E0 01 00 00
{3834699} normal block at 0x000001E0DF28D560, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x000001E0DF29D0F0, 8 bytes long.
Data: <@.*ßà > 40 2E 2A DF E0 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001E0DF291BE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E0DF28E340, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001E0DF2A41A0, 16 bytes long.
Data: < L*ßà > 08 4C 2A DF E0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E0DF2A3890, 16 bytes long.
Data: <àK*ßà > E0 4B 2A DF E0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E0DF2A0DF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001E0DF2A4290, 16 bytes long.
Data: <¸K*ßà > B8 4B 2A DF E0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E0DF2A3840, 16 bytes long.
Data: < K*ßà > 90 4B 2A DF E0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E0DF2A38E0, 16 bytes long.
Data: <hK*ßà > 68 4B 2A DF E0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E0DF2A37A0, 16 bytes long.
Data: <@K*ßà > 40 4B 2A DF E0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E0DF28ADC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001E0DF2A3750, 16 bytes long.
Data: <xý(ßà > 78 FD 28 DF E0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E0DF2A0A90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001E0DF2A41F0, 16 bytes long.
Data: <Pý(ßà > 50 FD 28 DF E0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E0DF2A3AC0, 16 bytes long.
Data: <(ý(ßà > 28 FD 28 DF E0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E0DF2A3700, 16 bytes long.
Data: < ý(ßà > 00 FD 28 DF E0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E0DF2A3A20, 16 bytes long.
Data: <Øü(ßà > D8 FC 28 DF E0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E0DF2A3A70, 16 bytes long.
Data: <°ü(ßà > B0 FC 28 DF E0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E0DF2A3C50, 16 bytes long.
Data: < ü(ßà > 88 FC 28 DF E0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E0DF2A0D90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001E0DF2A36B0, 16 bytes long.
Data: <`ü(ßà > 60 FC 28 DF E0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E0DF28FC60, 320 bytes long.
Data: <°6*ßà *ßà > B0 36 2A DF E0 01 00 00 90 0D 2A DF E0 01 00 00
{271} normal block at 0x000001E0DF2A3660, 16 bytes long.
Data: < K*ßà > 20 4B 2A DF E0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E0DF2A4010, 16 bytes long.
Data: <øJ*ßà > F8 4A 2A DF E0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E0DF2A0730, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001E0DF2A35C0, 16 bytes long.
Data: <ÐJ*ßà > D0 4A 2A DF E0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E0DF2A0130, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001E0DF2A4240, 16 bytes long.
Data: < J*ßà > 18 4A 2A DF E0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E0DF2A4060, 16 bytes long.
Data: <ðI*ßà > F0 49 2A DF E0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E0DF2A3D40, 16 bytes long.
Data: <ÈI*ßà > C8 49 2A DF E0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E0DF2A3B10, 16 bytes long.
Data: < I*ßà > A0 49 2A DF E0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E0DF2A3E80, 16 bytes long.
Data: <xI*ßà > 78 49 2A DF E0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E0DF2A3CF0, 16 bytes long.
Data: <PI*ßà > 50 49 2A DF E0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E0DF2A3610, 16 bytes long.
Data: <@Ã(ßà > 40 C3 28 DF E0 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E0DF28C340, 40 bytes long.
Data: < 6*ßà °Y áà > 10 36 2A DF E0 01 00 00 B0 59 13 E1 E0 01 00 00
{257} normal block at 0x000001E0DF2A37F0, 16 bytes long.
Data: <0I*ßà > 30 49 2A DF E0 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E0DF2A3520, 16 bytes long.
Data: < I*ßà > 08 49 2A DF E0 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E0DF2A0670, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001E0DF2A3DE0, 16 bytes long.
Data: <àH*ßà > E0 48 2A DF E0 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001E0DF2A48E0, 992 bytes long.
Data: <à=*ßà p *ßà > E0 3D 2A DF E0 01 00 00 70 06 2A DF E0 01 00 00
{89} normal block at 0x000001E0DF2A01F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001E0DF29CD80, 16 bytes long.
Data: < º(ßà > 00 BA 28 DF E0 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001E0DF28BA00, 40 bytes long.
Data: < Í)ßà ð *ßà > 80 CD 29 DF E0 01 00 00 F0 01 2A DF E0 01 00 00
{66} normal block at 0x000001E0DF29D410, 16 bytes long.
Data: < ê Ò÷ > 80 EA A0 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E0DF29D460, 16 bytes long.
Data: <@é Ò÷ > 40 E9 A0 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E0DF29CD30, 16 bytes long.
Data: <øW Ò÷ > F8 57 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E0DF29CB00, 16 bytes long.
Data: <ØW Ò÷ > D8 57 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E0DF29CAB0, 16 bytes long.
Data: <P Ò÷ > 50 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E0DF29CA60, 16 bytes long.
Data: <0 Ò÷ > 30 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E0DF29D780, 16 bytes long.
Data: <à Ò÷ > E0 02 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E0DF29D640, 16 bytes long.
Data: < Ò÷ > 10 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E0DF29CA10, 16 bytes long.
Data: <p Ò÷ > 70 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001E0DF29CBF0, 16 bytes long.
Data: < À›Ò÷ > 18 C0 9B D2 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra