Task 38644278
| Name | shp2_A26_A23_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7135_2 |
| Workunit | 31589771 |
| Created | 8 May 2026, 10:31:26 UTC |
| Sent | 8 May 2026, 10:31:35 UTC |
| Report deadline | 13 May 2026, 10:31:35 UTC |
| Received | 8 May 2026, 10:38:05 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 613630 |
| Run time | 4 min 50 sec |
| CPU time | 3 min 8 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 53,036.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 764.15 MB |
| Peak swap size | 7.41 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>
03:33:47 (2832): wrapper (7.9.26016): starting
03:33:47 (2832): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A23_0.pdb
QB_A26_A23_0.xml
QB_A26_A23.inpcrd
QB_A26_A23_input.yaml
QB_A26_A23.pdb
QB_A26_A23.prmtop
QB_A26_A23_sys.xml
run.bat
run.sh
03:33:50 (2832): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:33:50 (2832): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
03:37:41 (2832): C:/Windows/system32/cmd.exe exited; CPU time 188.703125
03:37:41 (2832): app exit status: 0x16
03:37:41 (2832): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 2866677 bytes.
Dumping objects ->
{3835649} normal block at 0x000002384FC53880, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835638} normal block at 0x000002384DFD2EA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835627} normal block at 0x000002384DFD2E30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835616} normal block at 0x000002384DFD2CE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835605} normal block at 0x000002384DFD2B90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835574} normal block at 0x000002384FBAB980, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835563} normal block at 0x000002384FB20490, 155 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) : {3835560} normal block at 0x000002384DFCA6F0, 8 bytes long.
Data: < óM8 > 00 00 F3 4D 38 02 00 00
{3834734} normal block at 0x000002384FB20E30, 155 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 0x000002384DFCB1E0, 8 bytes long.
Data: < ê°O8 > 00 EA B0 4F 38 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002384DFCF400, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002384DFC6030, 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 0x000002384DFD44B0, 16 bytes long.
Data: <HLýM8 > 48 4C FD 4D 38 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002384DFD35B0, 16 bytes long.
Data: < LýM8 > 20 4C FD 4D 38 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002384DFCD310, 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 0x000002384DFD4320, 16 bytes long.
Data: <øKýM8 > F8 4B FD 4D 38 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002384DFD3AB0, 16 bytes long.
Data: <ÐKýM8 > D0 4B FD 4D 38 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002384DFD3880, 16 bytes long.
Data: <¨KýM8 > A8 4B FD 4D 38 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002384DFD3DD0, 16 bytes long.
Data: < KýM8 > 80 4B FD 4D 38 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002384DFD3060, 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 0x000002384DFD40F0, 16 bytes long.
Data: < ôûM8 > 98 F4 FB 4D 38 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002384DFCC7D0, 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 0x000002384DFD3560, 16 bytes long.
Data: <pôûM8 > 70 F4 FB 4D 38 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002384DFD4460, 16 bytes long.
Data: <HôûM8 > 48 F4 FB 4D 38 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002384DFD3F60, 16 bytes long.
Data: < ôûM8 > 20 F4 FB 4D 38 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002384DFD36A0, 16 bytes long.
Data: <øóûM8 > F8 F3 FB 4D 38 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002384DFD42D0, 16 bytes long.
Data: <ÐóûM8 > D0 F3 FB 4D 38 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002384DFD4370, 16 bytes long.
Data: <¨óûM8 > A8 F3 FB 4D 38 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002384DFCC770, 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 0x000002384DFD4230, 16 bytes long.
Data: < óûM8 > 80 F3 FB 4D 38 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002384DFBF380, 320 bytes long.
Data: <0BýM8 pÇüM8 > 30 42 FD 4D 38 02 00 00 70 C7 FC 4D 38 02 00 00
{277} normal block at 0x000002384DFD3A10, 16 bytes long.
Data: <`KýM8 > 60 4B FD 4D 38 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002384DFD40A0, 16 bytes long.
Data: <8KýM8 > 38 4B FD 4D 38 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002384DFCCB90, 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 0x000002384DFD41E0, 16 bytes long.
Data: < KýM8 > 10 4B FD 4D 38 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002384DFCD070, 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 0x000002384DFD4190, 16 bytes long.
Data: <XJýM8 > 58 4A FD 4D 38 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002384DFD3C40, 16 bytes long.
Data: <0JýM8 > 30 4A FD 4D 38 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002384DFD4140, 16 bytes long.
Data: < JýM8 > 08 4A FD 4D 38 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002384DFD3D80, 16 bytes long.
Data: <àIýM8 > E0 49 FD 4D 38 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002384DFD39C0, 16 bytes long.
Data: <¸IýM8 > B8 49 FD 4D 38 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002384DFD36F0, 16 bytes long.
Data: < IýM8 > 90 49 FD 4D 38 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002384DFD37E0, 16 bytes long.
Data: <ð/ýM8 > F0 2F FD 4D 38 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002384DFD2FF0, 40 bytes long.
Data: <à7ýM8 ¹ºO8 > E0 37 FD 4D 38 02 00 00 80 B9 BA 4F 38 02 00 00
{263} normal block at 0x000002384DFD4050, 16 bytes long.
Data: <pIýM8 > 70 49 FD 4D 38 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002384DFD3E70, 16 bytes long.
Data: <HIýM8 > 48 49 FD 4D 38 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002384DFCD430, 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 0x000002384DFD3CE0, 16 bytes long.
Data: < IýM8 > 20 49 FD 4D 38 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002384DFD4920, 992 bytes long.
Data: <à<ýM8 0ÔüM8 > E0 3C FD 4D 38 02 00 00 30 D4 FC 4D 38 02 00 00
{95} normal block at 0x000002384DFCCD70, 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 0x000002384DFCB0A0, 16 bytes long.
Data: <0çûM8 > 30 E7 FB 4D 38 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002384DFBE730, 40 bytes long.
Data: < °üM8 pÍüM8 > A0 B0 FC 4D 38 02 00 00 70 CD FC 4D 38 02 00 00
{72} normal block at 0x000002384DFCB460, 16 bytes long.
Data: < ê);÷ > 80 EA 29 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002384DFCAF10, 16 bytes long.
Data: <@é);÷ > 40 E9 29 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002384DFCAC90, 16 bytes long.
Data: <øW&;÷ > F8 57 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002384DFCA6A0, 16 bytes long.
Data: <ØW&;÷ > D8 57 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002384DFCB3C0, 16 bytes long.
Data: <P &;÷ > 50 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002384DFCB550, 16 bytes long.
Data: <0 &;÷ > 30 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002384DFCB000, 16 bytes long.
Data: <à &;÷ > E0 02 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002384DFCA7E0, 16 bytes long.
Data: < &;÷ > 10 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002384DFCB370, 16 bytes long.
Data: <p &;÷ > 70 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002384DFCB320, 16 bytes long.
Data: < À$;÷ > 18 C0 24 3B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra