Task 38582948
| Name | JNK1_A14_A09_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-1-5-RND1125_0 |
| Workunit | 31547171 |
| Created | 13 Dec 2025, 15:39:30 UTC |
| Sent | 13 Dec 2025, 15:39:36 UTC |
| Report deadline | 18 Dec 2025, 15:39:36 UTC |
| Received | 13 Dec 2025, 20:09:33 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 535048 |
| Run time | 4 hours 24 min 13 sec |
| CPU time | 4 hours 23 min 2 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 31,861.98 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 718.29 MB |
| Peak swap size | 12.98 GB |
| Peak disk usage | 3.08 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>
07:45:03 (6128): wrapper (7.9.26016): starting
07:45:03 (6128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09_equil.pdb
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09_mdlambda.pdb
QB_A14_A09_min.pdb
QB_A14_A09_npt.pdb
QB_A14_A09_out_merged_nowater.pdb
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
QB_A14_A09_therm.pdb
run.bat
run.sh
07:45:05 (6128): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:45:05 (6128): 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
12:08:11 (6128): C:/Windows/system32/cmd.exe exited; CPU time 15782.875000
12:08:11 (6128): app exit status: 0x16
12:08:11 (6128): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 274424963 bytes.
Dumping objects ->
{3835316} normal block at 0x000001C68A13CB60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835305} normal block at 0x000001C68A0E0690, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835294} normal block at 0x000001C68A0E0540, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835283} normal block at 0x000001C68A0E04D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835272} normal block at 0x000001C68A0E0620, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835241} normal block at 0x000001C68BD1A7A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835230} normal block at 0x000001C68BD2EB30, 102 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) : {3835227} normal block at 0x000001C68A0DDC20, 8 bytes long.
Data: < ŠÆ > 00 00 07 8A C6 01 00 00
{3834576} normal block at 0x000001C68BD2F370, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001C68A0DD810, 8 bytes long.
Data: <àC×‹Æ > E0 43 D7 8B C6 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C68A0D0CA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C68A0D19F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001C68A0E5C50, 16 bytes long.
Data: <Hi ŠÆ > 48 69 0E 8A C6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C68A0E6010, 16 bytes long.
Data: < i ŠÆ > 20 69 0E 8A C6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C68A0E1200, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001C68A0E6380, 16 bytes long.
Data: <øh ŠÆ > F8 68 0E 8A C6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C68A0E5C00, 16 bytes long.
Data: <Ðh ŠÆ > D0 68 0E 8A C6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C68A0E6330, 16 bytes long.
Data: <¨h ŠÆ > A8 68 0E 8A C6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C68A0E5FC0, 16 bytes long.
Data: < h ŠÆ > 80 68 0E 8A C6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C68A0E0770, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001C68A0E5B10, 16 bytes long.
Data: < ñ ŠÆ > 88 F1 0C 8A C6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C68A0E15C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001C68A0E5AC0, 16 bytes long.
Data: <`ñ ŠÆ > 60 F1 0C 8A C6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C68A0E5D90, 16 bytes long.
Data: <8ñ ŠÆ > 38 F1 0C 8A C6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C68A0E5ED0, 16 bytes long.
Data: < ñ ŠÆ > 10 F1 0C 8A C6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C68A0E5840, 16 bytes long.
Data: <èð ŠÆ > E8 F0 0C 8A C6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C68A0E58E0, 16 bytes long.
Data: <Àð ŠÆ > C0 F0 0C 8A C6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C68A0E6290, 16 bytes long.
Data: < ð ŠÆ > 98 F0 0C 8A C6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C68A0E13E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001C68A0E5BB0, 16 bytes long.
Data: <pð ŠÆ > 70 F0 0C 8A C6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C68A0CF070, 320 bytes long.
Data: <°[ ŠÆ à ŠÆ > B0 5B 0E 8A C6 01 00 00 E0 13 0E 8A C6 01 00 00
{275} normal block at 0x000001C68A0E5B60, 16 bytes long.
Data: <`h ŠÆ > 60 68 0E 8A C6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C68A0E5F20, 16 bytes long.
Data: <8h ŠÆ > 38 68 0E 8A C6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C68A0E1560, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001C68A0E5660, 16 bytes long.
Data: < h ŠÆ > 10 68 0E 8A C6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C68A0E0B40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001C68A0E57F0, 16 bytes long.
Data: <Xg ŠÆ > 58 67 0E 8A C6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C68A0E5A70, 16 bytes long.
Data: <0g ŠÆ > 30 67 0E 8A C6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C68A0E6150, 16 bytes long.
Data: < g ŠÆ > 08 67 0E 8A C6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C68A0E5CA0, 16 bytes long.
Data: <àf ŠÆ > E0 66 0E 8A C6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C68A0E61F0, 16 bytes long.
Data: <¸f ŠÆ > B8 66 0E 8A C6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C68A0E5750, 16 bytes long.
Data: < f ŠÆ > 90 66 0E 8A C6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C68A0E5930, 16 bytes long.
Data: < ŠÆ > 00 07 0E 8A C6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C68A0E0700, 40 bytes long.
Data: <0Y ŠÆ  §Ñ‹Æ > 30 59 0E 8A C6 01 00 00 A0 A7 D1 8B C6 01 00 00
{261} normal block at 0x000001C68A0E6100, 16 bytes long.
Data: <pf ŠÆ > 70 66 0E 8A C6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C68A0E5A20, 16 bytes long.
Data: <Hf ŠÆ > 48 66 0E 8A C6 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C68A0E1260, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001C68A0E5700, 16 bytes long.
Data: < f ŠÆ > 20 66 0E 8A C6 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C68A0E6620, 992 bytes long.
Data: < W ŠÆ ` ŠÆ > 00 57 0E 8A C6 01 00 00 60 12 0E 8A C6 01 00 00
{93} normal block at 0x000001C68A0E1320, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001C68A0DD3B0, 16 bytes long.
Data: <à ŠÆ > E0 07 0E 8A C6 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001C68A0E07E0, 40 bytes long.
Data: <°Ó ŠÆ ŠÆ > B0 D3 0D 8A C6 01 00 00 20 13 0E 8A C6 01 00 00
{70} normal block at 0x000001C68A0DD4A0, 16 bytes long.
Data: < êH¼÷ > 80 EA 48 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C68A0DDBD0, 16 bytes long.
Data: <@éH¼÷ > 40 E9 48 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C68A0DD4F0, 16 bytes long.
Data: <øWE¼÷ > F8 57 45 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C68A0DDF90, 16 bytes long.
Data: <ØWE¼÷ > D8 57 45 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C68A0DDF40, 16 bytes long.
Data: <P E¼÷ > 50 04 45 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C68A0DD950, 16 bytes long.
Data: <0 E¼÷ > 30 04 45 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C68A0DD5E0, 16 bytes long.
Data: <à E¼÷ > E0 02 45 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C68A0DD540, 16 bytes long.
Data: < E¼÷ > 10 04 45 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C68A0DDD10, 16 bytes long.
Data: <p E¼÷ > 70 04 45 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C68A0DDEF0, 16 bytes long.
Data: < ÀC¼÷ > 18 C0 43 BC F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra