Task 38643697
| Name | shp2_A20_A03_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5015_1 |
| Workunit | 31589684 |
| Created | 7 May 2026, 17:40:01 UTC |
| Sent | 7 May 2026, 17:40:05 UTC |
| Report deadline | 12 May 2026, 17:40:05 UTC |
| Received | 7 May 2026, 21:04:41 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 29 min 4 sec |
| CPU time | 1 hours 29 min 4 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 | 856.23 MB |
| Peak swap size | 14.44 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>
22:33:43 (3844): wrapper (7.9.26016): starting
22:33:43 (3844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A03_0.pdb
QB_A20_A03_0.xml
QB_A20_A03.inpcrd
QB_A20_A03_input.yaml
QB_A20_A03.pdb
QB_A20_A03.prmtop
QB_A20_A03_sys.xml
run.bat
run.sh
22:33:46 (3844): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:33:46 (3844): 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\20\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\20\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\20\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\20\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\20\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\20\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\20\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\20\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\20\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\20\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\20\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
00:02:29 (3844): C:/Windows/system32/cmd.exe exited; CPU time 5344.859375
00:02:29 (3844): app exit status: 0x16
00:02:29 (3844): 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: 82050891 bytes.
Dumping objects ->
{3835291} normal block at 0x000001AE314C0FE0, 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 0x000001AE314C1EC0, 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 0x000001AE314C1BB0, 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 0x000001AE314C1DE0, 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 0x000001AE314C17C0, 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 0x000001AE315B5AE0, 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 0x000001AE2F789BA0, 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 0x000001AE2F7596D0, 8 bytes long.
Data: < l/® > 00 00 6C 2F AE 01 00 00
{3834564} normal block at 0x000001AE2F789D80, 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 0x000001AE2F759A90, 8 bytes long.
Data: <° d1® > B0 13 64 31 AE 01 00 00
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001AE2F745A20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001AE2F74C370, 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 0x000001AE2F764DE0, 16 bytes long.
Data: <xQv/® > 78 51 76 2F AE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001AE2F764D40, 16 bytes long.
Data: <PQv/® > 50 51 76 2F AE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001AE2F75F5B0, 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 0x000001AE2F7645C0, 16 bytes long.
Data: <(Qv/® > 28 51 76 2F AE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001AE2F764520, 16 bytes long.
Data: < Qv/® > 00 51 76 2F AE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001AE2F764B60, 16 bytes long.
Data: <ØPv/® > D8 50 76 2F AE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001AE2F764A20, 16 bytes long.
Data: <°Pv/® > B0 50 76 2F AE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AE2F75DD80, 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 0x000001AE2F764390, 16 bytes long.
Data: <8ît/® > 38 EE 74 2F AE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001AE2F75F4F0, 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 0x000001AE2F764250, 16 bytes long.
Data: < ît/® > 10 EE 74 2F AE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001AE2F764660, 16 bytes long.
Data: <èít/® > E8 ED 74 2F AE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001AE2F764340, 16 bytes long.
Data: <Àít/® > C0 ED 74 2F AE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001AE2F764110, 16 bytes long.
Data: < ít/® > 98 ED 74 2F AE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001AE2F7641B0, 16 bytes long.
Data: <pít/® > 70 ED 74 2F AE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001AE2F764B10, 16 bytes long.
Data: <Hít/® > 48 ED 74 2F AE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001AE2F75F490, 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 0x000001AE2F764D90, 16 bytes long.
Data: < ít/® > 20 ED 74 2F AE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001AE2F74ED20, 320 bytes long.
Data: <Mv/® ôu/® > 90 4D 76 2F AE 01 00 00 90 F4 75 2F AE 01 00 00
{267} normal block at 0x000001AE2F763EE0, 16 bytes long.
Data: <Pv/® > 90 50 76 2F AE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001AE2F764480, 16 bytes long.
Data: <hPv/® > 68 50 76 2F AE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001AE2F75F430, 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 0x000001AE2F764070, 16 bytes long.
Data: <@Pv/® > 40 50 76 2F AE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001AE2F75F3D0, 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 0x000001AE2F763F80, 16 bytes long.
Data: < Ov/® > 88 4F 76 2F AE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001AE2F763FD0, 16 bytes long.
Data: <`Ov/® > 60 4F 76 2F AE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001AE2F764CA0, 16 bytes long.
Data: <8Ov/® > 38 4F 76 2F AE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001AE2F764AC0, 16 bytes long.
Data: < Ov/® > 10 4F 76 2F AE 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001AE2F764A70, 16 bytes long.
Data: <èNv/® > E8 4E 76 2F AE 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001AE2F7647A0, 16 bytes long.
Data: <ÀNv/® > C0 4E 76 2F AE 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001AE2F7644D0, 16 bytes long.
Data: <°Øu/® > B0 D8 75 2F AE 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001AE2F75D8B0, 40 bytes long.
Data: <ÐDv/® àZ[1® > D0 44 76 2F AE 01 00 00 E0 5A 5B 31 AE 01 00 00
{253} normal block at 0x000001AE2F764930, 16 bytes long.
Data: < Nv/® > A0 4E 76 2F AE 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001AE2F764750, 16 bytes long.
Data: <xNv/® > 78 4E 76 2F AE 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001AE2F75EEF0, 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 0x000001AE2F7649D0, 16 bytes long.
Data: <PNv/® > 50 4E 76 2F AE 01 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x000001AE2F764E50, 992 bytes long.
Data: <ÐIv/® ðîu/® > D0 49 76 2F AE 01 00 00 F0 EE 75 2F AE 01 00 00
{85} normal block at 0x000001AE2F75F970, 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 0x000001AE2F7599A0, 16 bytes long.
Data: <ÐÞu/® > D0 DE 75 2F AE 01 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001AE2F75DED0, 40 bytes long.
Data: <  u/® pùu/® > A0 99 75 2F AE 01 00 00 70 F9 75 2F AE 01 00 00
{62} normal block at 0x000001AE2F759450, 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 0x000001AE2F758C30, 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 0x000001AE2F7599F0, 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 0x000001AE2F758BE0, 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 0x000001AE2F758FA0, 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 0x000001AE2F7593B0, 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 0x000001AE2F759310, 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 0x000001AE2F758B90, 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 0x000001AE2F758E60, 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 0x000001AE2F758D70, 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