Task 38643795
| Name | shp2_A12_A02_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4156_4 |
| Workunit | 31589650 |
| Created | 7 May 2026, 19:33:00 UTC |
| Sent | 7 May 2026, 19:33:05 UTC |
| Report deadline | 12 May 2026, 19:33:05 UTC |
| Received | 8 May 2026, 16:34:48 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 607579 |
| Run time | 18 min 39 sec |
| CPU time | 17 min 37 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 21,383.46 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 821.22 MB |
| Peak swap size | 10.15 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Det g�r inte att k�ra (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:56:11 (25604): wrapper (7.9.26016): starting
11:56:11 (25604): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
11:56:12 (25604): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:56:12 (25604): 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
12:14:01 (25604): C:/Windows/system32/cmd.exe exited; CPU time 1057.718750
12:14:01 (25604): app exit status: 0x16
12:14:01 (25604): 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: 23114313 bytes.
Dumping objects ->
{3835569} normal block at 0x000001CF11A65070, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835558} normal block at 0x000001CF11A65380, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835547} normal block at 0x000001CF0FBD4D00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835536} normal block at 0x000001CF0FBD4B40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835525} normal block at 0x000001CF0FBD4AD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835494} normal block at 0x000001CF11A091B0, 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) : {3835481} normal block at 0x000001CF0FBCABF0, 8 bytes long.
Data: < Ï > 00 00 0B 10 CF 01 00 00
{3833967} normal block at 0x000001CF0FBCB410, 8 bytes long.
Data: <0éÊ Ï > 30 E9 CA 0F CF 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001CF0FBD0F80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001CF0FBC6D70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001CF0FBD6430, 16 bytes long.
Data: < k½ Ï > 88 6B BD 0F CF 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001CF0FBD5E90, 16 bytes long.
Data: <`k½ Ï > 60 6B BD 0F CF 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001CF0FBCEBB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001CF0FBD58A0, 16 bytes long.
Data: <8k½ Ï > 38 6B BD 0F CF 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CF0FBD5940, 16 bytes long.
Data: < k½ Ï > 10 6B BD 0F CF 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CF0FBD59E0, 16 bytes long.
Data: <èj½ Ï > E8 6A BD 0F CF 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CF0FBD5DA0, 16 bytes long.
Data: <Àj½ Ï > C0 6A BD 0F CF 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CF0FBD4BB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001CF0FBD5D50, 16 bytes long.
Data: <8õ» Ï > 38 F5 BB 0F CF 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CF0FBCEC70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001CF0FBD5CB0, 16 bytes long.
Data: < õ» Ï > 10 F5 BB 0F CF 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CF0FBD6250, 16 bytes long.
Data: <èô» Ï > E8 F4 BB 0F CF 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CF0FBD6750, 16 bytes long.
Data: <Àô» Ï > C0 F4 BB 0F CF 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CF0FBD5EE0, 16 bytes long.
Data: < ô» Ï > 98 F4 BB 0F CF 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CF0FBD5C60, 16 bytes long.
Data: <pô» Ï > 70 F4 BB 0F CF 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CF0FBD5BC0, 16 bytes long.
Data: <Hô» Ï > 48 F4 BB 0F CF 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CF0FBCF1B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001CF0FBD66B0, 16 bytes long.
Data: < ô» Ï > 20 F4 BB 0F CF 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CF0FBBF420, 320 bytes long.
Data: <°f½ Ï °ñ¼ Ï > B0 66 BD 0F CF 01 00 00 B0 F1 BC 0F CF 01 00 00
{279} normal block at 0x000001CF0FBD61B0, 16 bytes long.
Data: < j½ Ï > A0 6A BD 0F CF 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CF0FBD60C0, 16 bytes long.
Data: <xj½ Ï > 78 6A BD 0F CF 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CF0FBCF030, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001CF0FBD6610, 16 bytes long.
Data: <Pj½ Ï > 50 6A BD 0F CF 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CF0FBCF090, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001CF0FBD58F0, 16 bytes long.
Data: < i½ Ï > 98 69 BD 0F CF 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CF0FBD5A80, 16 bytes long.
Data: <pi½ Ï > 70 69 BD 0F CF 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CF0FBD5B20, 16 bytes long.
Data: <Hi½ Ï > 48 69 BD 0F CF 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CF0FBD6700, 16 bytes long.
Data: < i½ Ï > 20 69 BD 0F CF 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CF0FBD62F0, 16 bytes long.
Data: <øh½ Ï > F8 68 BD 0F CF 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CF0FBD6200, 16 bytes long.
Data: <Ðh½ Ï > D0 68 BD 0F CF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CF0FBD6070, 16 bytes long.
Data: <`Q½ Ï > 60 51 BD 0F CF 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CF0FBD5160, 40 bytes long.
Data: <p`½ Ï °‘  Ï > 70 60 BD 0F CF 01 00 00 B0 91 A0 11 CF 01 00 00
{265} normal block at 0x000001CF0FBD63E0, 16 bytes long.
Data: <°h½ Ï > B0 68 BD 0F CF 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CF0FBD6160, 16 bytes long.
Data: < h½ Ï > 88 68 BD 0F CF 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CF0FBCED90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001CF0FBD6110, 16 bytes long.
Data: <`h½ Ï > 60 68 BD 0F CF 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CF0FBD6860, 992 bytes long.
Data: < a½ Ï í¼ Ï > 10 61 BD 0F CF 01 00 00 90 ED BC 0F CF 01 00 00
{97} normal block at 0x000001CF0FBCEAF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001CF0FBCADD0, 16 bytes long.
Data: <Ðç» Ï > D0 E7 BB 0F CF 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001CF0FBBE7D0, 40 bytes long.
Data: <Э¼ Ï ðê¼ Ï > D0 AD BC 0F CF 01 00 00 F0 EA BC 0F CF 01 00 00
{74} normal block at 0x000001CF0FBCB2D0, 16 bytes long.
Data: < êC ÷ > 80 EA 43 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001CF0FBCAB50, 16 bytes long.
Data: <@éC ÷ > 40 E9 43 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001CF0FBCA920, 16 bytes long.
Data: <øW@ ÷ > F8 57 40 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001CF0FBCB280, 16 bytes long.
Data: <ØW@ ÷ > D8 57 40 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001CF0FBCA6A0, 16 bytes long.
Data: <P @ ÷ > 50 04 40 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CF0FBCB550, 16 bytes long.
Data: <0 @ ÷ > 30 04 40 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CF0FBCAD80, 16 bytes long.
Data: <à @ ÷ > E0 02 40 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CF0FBCABA0, 16 bytes long.
Data: < @ ÷ > 10 04 40 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CF0FBCB370, 16 bytes long.
Data: <p @ ÷ > 70 04 40 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CF0FBCB0A0, 16 bytes long.
Data: < À> ÷ > 18 C0 3E 07 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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