Task 38643087
| Name | shp2_A20_A14_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0807_0 |
| Workunit | 31589704 |
| Created | 7 May 2026, 10:43:59 UTC |
| Sent | 7 May 2026, 10:44:01 UTC |
| Report deadline | 12 May 2026, 10:44:01 UTC |
| Received | 7 May 2026, 12:47:59 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 632099 |
| Run time | 1 hours 50 min 58 sec |
| CPU time | 1 hours 50 min 58 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 30,034.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1.02 GB |
| Peak swap size | 13.54 GB |
| Peak disk usage | 3.86 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (87) - exit code 195 (0xc3)</message>
<stderr_txt>
13:00:03 (18284): wrapper (7.9.26016): starting
13:00:03 (18284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A14_0.pdb
QB_A20_A14_0.xml
QB_A20_A14.inpcrd
QB_A20_A14_input.yaml
QB_A20_A14.pdb
QB_A20_A14.prmtop
QB_A20_A14_sys.xml
run.bat
run.sh
13:00:05 (18284): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:00:05 (18284): 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\23\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\23\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\23\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\23\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\23\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\23\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\23\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\23\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\23\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\23\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\23\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
14:46:15 (18284): C:/Windows/system32/cmd.exe exited; CPU time 6658.078125
14:46:15 (18284): app exit status: 0x16
14:46:15 (18284): called boinc_finish(195)
0 bytes in 0 Free Blocks.
576 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: 93758779 bytes.
Dumping objects ->
{3835332} normal block at 0x000002C319E21480, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835321} normal block at 0x000002C319E20D80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835310} normal block at 0x000002C319E207D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835299} normal block at 0x000002C319E21100, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x000002C319E20CA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835257} normal block at 0x000002C319ECB120, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835246} normal block at 0x000002C319F68940, 160 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) : {3835243} normal block at 0x000002C3181569C0, 8 bytes long.
Data: < Ç Ã > 00 00 C7 19 C3 02 00 00
{3834597} normal block at 0x000002C319F685C0, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833967} normal block at 0x000002C3181566F0, 8 bytes long.
Data: < ö Ã > 90 7F F6 19 C3 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002C318161090, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000002C31814AD10, 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 0x000002C318162BC0, 16 bytes long.
Data: < 5 Ã > 88 35 16 18 C3 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002C318162B20, 16 bytes long.
Data: <`5 Ã > 60 35 16 18 C3 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002C31815CD80, 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 0x000002C318162AD0, 16 bytes long.
Data: <85 Ã > 38 35 16 18 C3 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002C3181629E0, 16 bytes long.
Data: < 5 Ã > 10 35 16 18 C3 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002C318162850, 16 bytes long.
Data: <è4 Ã > E8 34 16 18 C3 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002C318162620, 16 bytes long.
Data: <À4 Ã > C0 34 16 18 C3 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002C31815B4D0, 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 0x000002C318162580, 16 bytes long.
Data: < ^ Ã > 18 5E 14 18 C3 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002C31815D4A0, 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 0x000002C318162800, 16 bytes long.
Data: <ð] Ã > F0 5D 14 18 C3 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002C3181627B0, 16 bytes long.
Data: <È] Ã > C8 5D 14 18 C3 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002C318162530, 16 bytes long.
Data: < ] Ã > A0 5D 14 18 C3 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002C318162710, 16 bytes long.
Data: <x] Ã > 78 5D 14 18 C3 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002C318162490, 16 bytes long.
Data: <P] Ã > 50 5D 14 18 C3 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002C318162300, 16 bytes long.
Data: <(] Ã > 28 5D 14 18 C3 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002C31815D080, 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 0x000002C3181621C0, 16 bytes long.
Data: < ] Ã > 00 5D 14 18 C3 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002C318145D00, 320 bytes long.
Data: <À! Ã Ð Ã > C0 21 16 18 C3 02 00 00 80 D0 15 18 C3 02 00 00
{279} normal block at 0x000002C318162170, 16 bytes long.
Data: < 4 Ã > A0 34 16 18 C3 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002C318162440, 16 bytes long.
Data: <x4 Ã > 78 34 16 18 C3 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002C31815D260, 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 0x000002C318162760, 16 bytes long.
Data: <P4 Ã > 50 34 16 18 C3 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002C31815D1A0, 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 0x000002C318162350, 16 bytes long.
Data: < 3 Ã > 98 33 16 18 C3 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002C318162A80, 16 bytes long.
Data: <p3 Ã > 70 33 16 18 C3 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002C318162C60, 16 bytes long.
Data: <H3 Ã > 48 33 16 18 C3 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002C318161F40, 16 bytes long.
Data: < 3 Ã > 20 33 16 18 C3 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002C318162A30, 16 bytes long.
Data: <ø2 Ã > F8 32 16 18 C3 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002C3181625D0, 16 bytes long.
Data: <Ð2 Ã > D0 32 16 18 C3 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002C318161F90, 16 bytes long.
Data: < ¶ Ã > 20 B6 15 18 C3 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002C31815B620, 40 bytes long.
Data: < à ±ì à > 90 1F 16 18 C3 02 00 00 20 B1 EC 19 C3 02 00 00
{265} normal block at 0x000002C318162670, 16 bytes long.
Data: <°2 Ã > B0 32 16 18 C3 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002C318162080, 16 bytes long.
Data: < 2 Ã > 88 32 16 18 C3 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002C31815D500, 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 0x000002C318161FE0, 16 bytes long.
Data: <`2 Ã > 60 32 16 18 C3 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002C318163260, 992 bytes long.
Data: <à Ã Õ Ã > E0 1F 16 18 C3 02 00 00 00 D5 15 18 C3 02 00 00
{97} normal block at 0x000002C31815D380, 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 0x000002C318156920, 16 bytes long.
Data: <ð³ Ã > F0 B3 15 18 C3 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000002C31815B3F0, 40 bytes long.
Data: < i Ã Ó Ã > 20 69 15 18 C3 02 00 00 80 D3 15 18 C3 02 00 00
{74} normal block at 0x000002C318156DD0, 16 bytes long.
Data: < êÅhö > 80 EA C5 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002C318156CE0, 16 bytes long.
Data: <@éÅhö > 40 E9 C5 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002C318156C90, 16 bytes long.
Data: <øWÂhö > F8 57 C2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002C318156A10, 16 bytes long.
Data: <ØWÂhö > D8 57 C2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002C318156BA0, 16 bytes long.
Data: <P Âhö > 50 04 C2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002C3181567E0, 16 bytes long.
Data: <0 Âhö > 30 04 C2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002C318157410, 16 bytes long.
Data: <à Âhö > E0 02 C2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002C318156B00, 16 bytes long.
Data: < Âhö > 10 04 C2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002C3181565B0, 16 bytes long.
Data: <p Âhö > 70 04 C2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002C3181566A0, 16 bytes long.
Data: < ÀÀhö > 18 C0 C0 68 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra