Task 38628965
| Name | MCL1_RE_A33_A07_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND0434_1 |
| Workunit | 31576716 |
| Created | 24 Apr 2026, 23:47:05 UTC |
| Sent | 24 Apr 2026, 23:48:13 UTC |
| Report deadline | 29 Apr 2026, 23:48:13 UTC |
| Received | 25 Apr 2026, 1:43:36 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651969 |
| Run time | 6 min 23 sec |
| CPU time | 5 min 50 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 56,286.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 493.85 MB |
| Peak swap size | 12.70 GB |
| Peak disk usage | 2.76 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
03:36:03 (48712): wrapper (7.9.26016): starting
03:36:03 (48712): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A07_0.pdb
QB_A33_A07_0.xml
QB_A33_A07.inpcrd
QB_A33_A07_input.yaml
QB_A33_A07.pdb
QB_A33_A07.prmtop
QB_A33_A07_sys.xml
run.bat
run.sh
03:36:04 (48712): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:36:04 (48712): 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\5\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\5\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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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
03:41:55 (48712): C:/Windows/system32/cmd.exe exited; CPU time 350.031250
03:41:55 (48712): app exit status: 0x16
03:41:55 (48712): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 6072562 bytes.
Dumping objects ->
{3835562} normal block at 0x000001ED3645DC00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835551} normal block at 0x000001ED3645D260, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835540} normal block at 0x000001ED3645D3B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835529} normal block at 0x000001ED3645D5E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835518} normal block at 0x000001ED34784CB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835487} normal block at 0x000001ED364ABB80, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835476} normal block at 0x000001ED364BD340, 85 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) : {3835473} normal block at 0x000001ED3477E230, 8 bytes long.
Data: < ´4í > 00 00 B4 34 ED 01 00 00
{3834694} normal block at 0x000001ED364BC3A0, 85 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 0x000001ED3477D510, 8 bytes long.
Data: <`ê;6í > 60 EA 3B 36 ED 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001ED34770D70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001ED34771B10, 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 0x000001ED34786280, 16 bytes long.
Data: <Èjx4í > C8 6A 78 34 ED 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001ED34785DD0, 16 bytes long.
Data: < jx4í > A0 6A 78 34 ED 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001ED34781D10, 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 0x000001ED34785E70, 16 bytes long.
Data: <xjx4í > 78 6A 78 34 ED 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001ED34786550, 16 bytes long.
Data: <Pjx4í > 50 6A 78 34 ED 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001ED34785D80, 16 bytes long.
Data: <(jx4í > 28 6A 78 34 ED 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001ED34786140, 16 bytes long.
Data: < jx4í > 00 6A 78 34 ED 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001ED347851F0, 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 0x000001ED34786730, 16 bytes long.
Data: <Xúv4í > 58 FA 76 34 ED 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001ED34781EF0, 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 0x000001ED347866E0, 16 bytes long.
Data: <0úv4í > 30 FA 76 34 ED 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001ED34785A10, 16 bytes long.
Data: < úv4í > 08 FA 76 34 ED 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001ED34785A60, 16 bytes long.
Data: <àùv4í > E0 F9 76 34 ED 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001ED34786000, 16 bytes long.
Data: <¸ùv4í > B8 F9 76 34 ED 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001ED347860F0, 16 bytes long.
Data: < ùv4í > 90 F9 76 34 ED 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001ED34786370, 16 bytes long.
Data: <hùv4í > 68 F9 76 34 ED 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001ED34781B90, 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 0x000001ED34785BF0, 16 bytes long.
Data: <@ùv4í > 40 F9 76 34 ED 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001ED3476F940, 320 bytes long.
Data: <ð[x4í x4í > F0 5B 78 34 ED 01 00 00 90 1B 78 34 ED 01 00 00
{279} normal block at 0x000001ED34785830, 16 bytes long.
Data: <àix4í > E0 69 78 34 ED 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001ED34785B00, 16 bytes long.
Data: <¸ix4í > B8 69 78 34 ED 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001ED34781AD0, 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 0x000001ED34785D30, 16 bytes long.
Data: < ix4í > 90 69 78 34 ED 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001ED34781530, 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 0x000001ED34785AB0, 16 bytes long.
Data: <Øhx4í > D8 68 78 34 ED 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001ED34786500, 16 bytes long.
Data: <°hx4í > B0 68 78 34 ED 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001ED34785E20, 16 bytes long.
Data: < hx4í > 88 68 78 34 ED 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001ED347858D0, 16 bytes long.
Data: <`hx4í > 60 68 78 34 ED 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001ED347865A0, 16 bytes long.
Data: <8hx4í > 38 68 78 34 ED 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001ED347865F0, 16 bytes long.
Data: < hx4í > 10 68 78 34 ED 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001ED347862D0, 16 bytes long.
Data: < Nx4í > 00 4E 78 34 ED 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001ED34784E00, 40 bytes long.
Data: <Ðbx4í »J6í > D0 62 78 34 ED 01 00 00 80 BB 4A 36 ED 01 00 00
{265} normal block at 0x000001ED34786460, 16 bytes long.
Data: <ðgx4í > F0 67 78 34 ED 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001ED347864B0, 16 bytes long.
Data: <Ègx4í > C8 67 78 34 ED 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001ED34781A70, 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 0x000001ED347860A0, 16 bytes long.
Data: < gx4í > A0 67 78 34 ED 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001ED347867A0, 992 bytes long.
Data: < `x4í p x4í > A0 60 78 34 ED 01 00 00 70 1A 78 34 ED 01 00 00
{97} normal block at 0x000001ED34781890, 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 0x000001ED3477E0A0, 16 bytes long.
Data: <àNx4í > E0 4E 78 34 ED 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001ED34784EE0, 40 bytes long.
Data: < àw4í x4í > A0 E0 77 34 ED 01 00 00 90 18 78 34 ED 01 00 00
{74} normal block at 0x000001ED3477DE20, 16 bytes long.
Data: < ê`Þ÷ > 80 EA 60 DE F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001ED3477DDD0, 16 bytes long.
Data: <@é`Þ÷ > 40 E9 60 DE F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001ED3477DC90, 16 bytes long.
Data: <øW]Þ÷ > F8 57 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001ED3477DC40, 16 bytes long.
Data: <ØW]Þ÷ > D8 57 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001ED3477DD80, 16 bytes long.
Data: <P ]Þ÷ > 50 04 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001ED3477D470, 16 bytes long.
Data: <0 ]Þ÷ > 30 04 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001ED3477D2E0, 16 bytes long.
Data: <à ]Þ÷ > E0 02 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001ED3477E1E0, 16 bytes long.
Data: < ]Þ÷ > 10 04 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001ED3477E000, 16 bytes long.
Data: <p ]Þ÷ > 70 04 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001ED3477DFB0, 16 bytes long.
Data: < À[Þ÷ > 18 C0 5B DE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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