Task 38643370
| Name | shp2_A09_A08_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5437_4 |
| Workunit | 31589638 |
| Created | 7 May 2026, 13:02:12 UTC |
| Sent | 7 May 2026, 13:02:18 UTC |
| Report deadline | 12 May 2026, 13:02:18 UTC |
| Received | 7 May 2026, 13:15:40 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 628467 |
| Run time | 5 min 58 sec |
| CPU time | 4 min 20 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,212.55 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 835.80 MB |
| Peak swap size | 13.02 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:09:18 (6584): wrapper (7.9.26016): starting
06:09:18 (6584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
06:09:22 (6584): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:09:22 (6584): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
06:14:07 (6584): C:/Windows/system32/cmd.exe exited; CPU time 260.046875
06:14:07 (6584): app exit status: 0x16
06:14:07 (6584): 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: 3273761 bytes.
Dumping objects ->
{3835310} normal block at 0x000001D005A1D230, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835299} normal block at 0x000001D003E14880, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x000001D003E14810, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835277} normal block at 0x000001D003E147A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x000001D003E14C00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835235} normal block at 0x000001D005A645F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x000001D005A7EB30, 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) : {3835221} normal block at 0x000001D003E0B030, 8 bytes long.
Data: < × Ð > 00 00 D7 03 D0 01 00 00
{3834573} normal block at 0x000001D005A7ED40, 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 0x000001D003E0A860, 8 bytes long.
Data: < «ã Ð > 90 AB E3 03 D0 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D003E109C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001D003E06B20, 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 0x000001D003E15540, 16 bytes long.
Data: <Hhá Ð > 48 68 E1 03 D0 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D003E154A0, 16 bytes long.
Data: < há Ð > 20 68 E1 03 D0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D003E10170, 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 0x000001D003E15450, 16 bytes long.
Data: <øgá Ð > F8 67 E1 03 D0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D003E15400, 16 bytes long.
Data: <Ðgá Ð > D0 67 E1 03 D0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D003E16210, 16 bytes long.
Data: <¨gá Ð > A8 67 E1 03 D0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D003E161C0, 16 bytes long.
Data: < gá Ð > 80 67 E1 03 D0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D003E14C70, 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 0x000001D003E16120, 16 bytes long.
Data: <h÷à Ð > 68 F7 E0 03 D0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D003E0FA50, 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 0x000001D003E15590, 16 bytes long.
Data: <@÷à Ð > 40 F7 E0 03 D0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D003E155E0, 16 bytes long.
Data: < ÷à Ð > 18 F7 E0 03 D0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D003E15A90, 16 bytes long.
Data: <ðöà Ð > F0 F6 E0 03 D0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D003E160D0, 16 bytes long.
Data: <Èöà Ð > C8 F6 E0 03 D0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D003E16300, 16 bytes long.
Data: < öà Ð > A0 F6 E0 03 D0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D003E16030, 16 bytes long.
Data: <xöà Ð > 78 F6 E0 03 D0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D003E10350, 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 0x000001D003E15CC0, 16 bytes long.
Data: <Pöà Ð > 50 F6 E0 03 D0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D003E0F650, 320 bytes long.
Data: <À\á Ð P á Ð > C0 5C E1 03 D0 01 00 00 50 03 E1 03 D0 01 00 00
{275} normal block at 0x000001D003E15A40, 16 bytes long.
Data: <`gá Ð > 60 67 E1 03 D0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D003E15FE0, 16 bytes long.
Data: <8gá Ð > 38 67 E1 03 D0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D003E10650, 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 0x000001D003E15F40, 16 bytes long.
Data: < gá Ð > 10 67 E1 03 D0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D003E104D0, 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 0x000001D003E15E50, 16 bytes long.
Data: <Xfá Ð > 58 66 E1 03 D0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D003E15F90, 16 bytes long.
Data: <0fá Ð > 30 66 E1 03 D0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D003E15EF0, 16 bytes long.
Data: < fá Ð > 08 66 E1 03 D0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D003E15E00, 16 bytes long.
Data: <àeá Ð > E0 65 E1 03 D0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D003E16170, 16 bytes long.
Data: <¸eá Ð > B8 65 E1 03 D0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D003E15EA0, 16 bytes long.
Data: < eá Ð > 90 65 E1 03 D0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D003E158B0, 16 bytes long.
Data: <PMá Ð > 50 4D E1 03 D0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D003E14D50, 40 bytes long.
Data: <°Xá Ð ðE¦ Ð > B0 58 E1 03 D0 01 00 00 F0 45 A6 05 D0 01 00 00
{261} normal block at 0x000001D003E159A0, 16 bytes long.
Data: <peá Ð > 70 65 E1 03 D0 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D003E15DB0, 16 bytes long.
Data: <Heá Ð > 48 65 E1 03 D0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D003E0F8D0, 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 0x000001D003E157C0, 16 bytes long.
Data: < eá Ð > 20 65 E1 03 D0 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D003E16520, 992 bytes long.
Data: <ÀWá Ð Ðøà Ð > C0 57 E1 03 D0 01 00 00 D0 F8 E0 03 D0 01 00 00
{93} normal block at 0x000001D003E10470, 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 0x000001D003E0B440, 16 bytes long.
Data: <àÒß Ð > E0 D2 DF 03 D0 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001D003DFD2E0, 40 bytes long.
Data: <@´à Ð p á Ð > 40 B4 E0 03 D0 01 00 00 70 04 E1 03 D0 01 00 00
{70} normal block at 0x000001D003E0AF90, 16 bytes long.
Data: < êr´ö > 80 EA 72 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D003E0B3A0, 16 bytes long.
Data: <@ér´ö > 40 E9 72 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D003E0AA90, 16 bytes long.
Data: <øWo´ö > F8 57 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D003E0B530, 16 bytes long.
Data: <ØWo´ö > D8 57 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D003E0B350, 16 bytes long.
Data: <P o´ö > 50 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D003E0B210, 16 bytes long.
Data: <0 o´ö > 30 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D003E0B080, 16 bytes long.
Data: <à o´ö > E0 02 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D003E0AEA0, 16 bytes long.
Data: < o´ö > 10 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D003E0AE50, 16 bytes long.
Data: <p o´ö > 70 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D003E0AC20, 16 bytes long.
Data: < Àm´ö > 18 C0 6D B4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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