Task 38643531
| Name | shp2_A22_A05_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4115_4 |
| Workunit | 31589740 |
| Created | 7 May 2026, 15:22:44 UTC |
| Sent | 7 May 2026, 15:22:54 UTC |
| Report deadline | 12 May 2026, 15:22:54 UTC |
| Received | 7 May 2026, 19:33:30 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 627984 |
| Run time | 1 hours 54 min 40 sec |
| CPU time | 1 hours 54 min 40 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 14,104.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 745.24 MB |
| Peak swap size | 14.43 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
20:40:01 (7828): wrapper (7.9.26016): starting
20:40:01 (7828): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A05_0.pdb
QB_A22_A05_0.xml
QB_A22_A05.inpcrd
QB_A22_A05_input.yaml
QB_A22_A05.pdb
QB_A22_A05.prmtop
QB_A22_A05_sys.xml
run.bat
run.sh
20:40:04 (7828): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:40:04 (7828): 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\55\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\55\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\55\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\55\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\55\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\55\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\55\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\55\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\55\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\55\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\55\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
22:32:10 (7828): C:/Windows/system32/cmd.exe exited; CPU time 6880.296875
22:32:10 (7828): app exit status: 0x16
22:32:10 (7828): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 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: 103485963 bytes.
Dumping objects ->
{3835291} normal block at 0x000001D531011D70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835280} normal block at 0x000001D5310116E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835269} normal block at 0x000001D5310113D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835258} normal block at 0x000001D531011590, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835247} normal block at 0x000001D531011B40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835216} normal block at 0x000001D531105640, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835205} normal block at 0x000001D52F2BD8E0, 180 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) : {3835202} normal block at 0x000001D52F2D2BF0, 8 bytes long.
Data: < %/Õ > 00 00 25 2F D5 01 00 00
{3834564} normal block at 0x000001D52F2BD7F0, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833943} normal block at 0x000001D52F2D2970, 8 bytes long.
Data: <` 1Õ > 60 1D 16 31 D5 01 00 00
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001D52F2D30E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D52F2BAE70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{287} normal block at 0x000001D52F2C8740, 16 bytes long.
Data: <HD-/Õ > 48 44 2D 2F D5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D52F2C80B0, 16 bytes long.
Data: < D-/Õ > 20 44 2D 2F D5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D52F2CF360, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{284} normal block at 0x000001D52F2C86F0, 16 bytes long.
Data: <øC-/Õ > F8 43 2D 2F D5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D52F2C7CA0, 16 bytes long.
Data: <ÐC-/Õ > D0 43 2D 2F D5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D52F2C8330, 16 bytes long.
Data: <¨C-/Õ > A8 43 2D 2F D5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D52F2C7DE0, 16 bytes long.
Data: <€C-/Õ > 80 43 2D 2F D5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D52F2CCD70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{279} normal block at 0x000001D52F2C8060, 16 bytes long.
Data: < »+/Õ > 08 BB 2B 2F D5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D52F2CEF40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{277} normal block at 0x000001D52F2C82E0, 16 bytes long.
Data: <àº+/Õ > E0 BA 2B 2F D5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D52F2C7ED0, 16 bytes long.
Data: <¸º+/Õ > B8 BA 2B 2F D5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D52F2C8240, 16 bytes long.
Data: <º+/Õ > 90 BA 2B 2F D5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D52F2C8010, 16 bytes long.
Data: <hº+/Õ > 68 BA 2B 2F D5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D52F2D2BA0, 16 bytes long.
Data: <@º+/Õ > 40 BA 2B 2F D5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D52F2D2B50, 16 bytes long.
Data: < º+/Õ > 18 BA 2B 2F D5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D52F2CEC40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{269} normal block at 0x000001D52F2D3050, 16 bytes long.
Data: <ð +/Õ > F0 B9 2B 2F D5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D52F2BB9F0, 320 bytes long.
Data: <P0-/Õ @ì,/Õ > 50 30 2D 2F D5 01 00 00 40 EC 2C 2F D5 01 00 00
{267} normal block at 0x000001D52F2D2F60, 16 bytes long.
Data: <`C-/Õ > 60 43 2D 2F D5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D52F2D2FB0, 16 bytes long.
Data: <8C-/Õ > 38 43 2D 2F D5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D52F2CF300, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{264} normal block at 0x000001D52F2D2A60, 16 bytes long.
Data: < C-/Õ > 10 43 2D 2F D5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D52F2CEAC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{262} normal block at 0x000001D52F2D2B00, 16 bytes long.
Data: <XB-/Õ > 58 42 2D 2F D5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D52F2D2EC0, 16 bytes long.
Data: <0B-/Õ > 30 42 2D 2F D5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D52F2D2A10, 16 bytes long.
Data: < B-/Õ > 08 42 2D 2F D5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D52F2D3000, 16 bytes long.
Data: <àA-/Õ > E0 41 2D 2F D5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D52F2D2E70, 16 bytes long.
Data: <¸A-/Õ > B8 41 2D 2F D5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D52F2D2D30, 16 bytes long.
Data: <A-/Õ > 90 41 2D 2F D5 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001D52F2D29C0, 16 bytes long.
Data: <0È,/Õ > 30 C8 2C 2F D5 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001D52F2CC830, 40 bytes long.
Data: <À)-/Õ @V 1Õ > C0 29 2D 2F D5 01 00 00 40 56 10 31 D5 01 00 00
{253} normal block at 0x000001D52F2D2CE0, 16 bytes long.
Data: <pA-/Õ > 70 41 2D 2F D5 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001D52F2D2920, 16 bytes long.
Data: <HA-/Õ > 48 41 2D 2F D5 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001D52F2CEFA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{250} normal block at 0x000001D52F2D2C90, 16 bytes long.
Data: < A-/Õ > 20 41 2D 2F D5 01 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x000001D52F2D4120, 992 bytes long.
Data: <,-/Õ  ï,/Õ > 90 2C 2D 2F D5 01 00 00 A0 EF 2C 2F D5 01 00 00
{85} normal block at 0x000001D52F2CEE80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{84} normal block at 0x000001D52F2C8920, 16 bytes long.
Data: <PÇ,/Õ > 50 C7 2C 2F D5 01 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001D52F2CC750, 40 bytes long.
Data: < ‰,/Õ €î,/Õ > 20 89 2C 2F D5 01 00 00 80 EE 2C 2F D5 01 00 00
{62} normal block at 0x000001D52F2C84C0, 16 bytes long.
Data: <€ê1þ÷ > 80 EA 31 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D52F2C7F20, 16 bytes long.
Data: <@é1þ÷ > 40 E9 31 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D52F2C8150, 16 bytes long.
Data: <øW.þ÷ > F8 57 2E FE F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001D52F2C7AC0, 16 bytes long.
Data: <ØW.þ÷ > D8 57 2E FE F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001D52F2C7B60, 16 bytes long.
Data: <P .þ÷ > 50 04 2E FE F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001D52F2C8650, 16 bytes long.
Data: <0 .þ÷ > 30 04 2E FE F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001D52F2C7E30, 16 bytes long.
Data: <à .þ÷ > E0 02 2E FE F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001D52F2C8290, 16 bytes long.
Data: < .þ÷ > 10 04 2E FE F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001D52F2C8560, 16 bytes long.
Data: <p .þ÷ > 70 04 2E FE F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000001D52F2C7D40, 16 bytes long.
Data: < À,þ÷ > 18 C0 2C FE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra