Task 38644866
| Name | shp2_A20_A18_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2043_3 |
| Workunit | 31589717 |
| Created | 10 May 2026, 7:56:30 UTC |
| Sent | 10 May 2026, 7:56:33 UTC |
| Report deadline | 15 May 2026, 7:56:33 UTC |
| Received | 10 May 2026, 8:38:34 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 628467 |
| Run time | 23 min 22 sec |
| CPU time | 21 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 | 808.98 MB |
| Peak swap size | 13.03 GB |
| Peak disk usage | 3.69 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>
01:14:19 (2372): wrapper (7.9.26016): starting
01:14:19 (2372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A18_0.pdb
QB_A20_A18_0.xml
QB_A20_A18.inpcrd
QB_A20_A18_input.yaml
QB_A20_A18.pdb
QB_A20_A18.prmtop
QB_A20_A18_sys.xml
run.bat
run.sh
01:14:25 (2372): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:14:25 (2372): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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
01:36:45 (2372): C:/Windows/system32/cmd.exe exited; CPU time 1280.203125
01:36:45 (2372): app exit status: 0x16
01:36:45 (2372): 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: 15667681 bytes.
Dumping objects ->
{3835310} normal block at 0x00000185A0B2DD00, 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 0x000001859EE867A0, 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 0x000001859EE866C0, 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 0x000001859EE86650, 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 0x000001859EE86500, 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 0x00000185A0B775B0, 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 0x00000185A0B8FB40, 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 0x000001859EE7CB60, 8 bytes long.
Data: < ?Ÿ… > 00 00 3F 9F 85 01 00 00
{3834573} normal block at 0x00000185A0B90010, 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 0x000001859EE7BE40, 8 bytes long.
Data: <PjÀ … > 50 6A C0 A0 85 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001859EE83090, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001859EE6F4D0, 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 0x000001859EE86D10, 16 bytes long.
Data: <x èž… > 78 7F E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001859EE86EA0, 16 bytes long.
Data: <P èž… > 50 7F E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001859EE812C0, 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 0x000001859EE86E00, 16 bytes long.
Data: <( èž… > 28 7F E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001859EE86DB0, 16 bytes long.
Data: < èž… > 00 7F E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001859EE87170, 16 bytes long.
Data: <Ø~èž… > D8 7E E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001859EE870D0, 16 bytes long.
Data: <°~èž… > B0 7E E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001859EE869D0, 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 0x000001859EE873A0, 16 bytes long.
Data: <8 èž… > 38 11 E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001859EE81920, 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 0x000001859EE87080, 16 bytes long.
Data: < èž… > 10 11 E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001859EE86D60, 16 bytes long.
Data: <è èž… > E8 10 E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001859EE86BD0, 16 bytes long.
Data: <À èž… > C0 10 E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001859EE86F40, 16 bytes long.
Data: < èž… > 98 10 E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001859EE87440, 16 bytes long.
Data: <p èž… > 70 10 E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001859EE877B0, 16 bytes long.
Data: <H èž… > 48 10 E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001859EE81500, 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 0x000001859EE875D0, 16 bytes long.
Data: < èž… > 20 10 E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001859EE81020, 320 bytes long.
Data: <Ðuèž… èž… > D0 75 E8 9E 85 01 00 00 00 15 E8 9E 85 01 00 00
{275} normal block at 0x000001859EE87A30, 16 bytes long.
Data: < ~èž… > 90 7E E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001859EE86CC0, 16 bytes long.
Data: <h~èž… > 68 7E E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001859EE821C0, 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 0x000001859EE86E50, 16 bytes long.
Data: <@~èž… > 40 7E E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001859EE81800, 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 0x000001859EE876C0, 16 bytes long.
Data: < }èž… > 88 7D E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001859EE87350, 16 bytes long.
Data: <`}èž… > 60 7D E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001859EE86C70, 16 bytes long.
Data: <8}èž… > 38 7D E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001859EE87300, 16 bytes long.
Data: < }èž… > 10 7D E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001859EE879E0, 16 bytes long.
Data: <è|èž… > E8 7C E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001859EE87530, 16 bytes long.
Data: <À|èž… > C0 7C E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001859EE87940, 16 bytes long.
Data: <0gèž… > 30 67 E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001859EE86730, 40 bytes long.
Data: <@yèž… °u· … > 40 79 E8 9E 85 01 00 00 B0 75 B7 A0 85 01 00 00
{261} normal block at 0x000001859EE86EF0, 16 bytes long.
Data: < |èž… > A0 7C E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001859EE878F0, 16 bytes long.
Data: <x|èž… > 78 7C E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001859EE81A40, 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 0x000001859EE873F0, 16 bytes long.
Data: <P|èž… > 50 7C E8 9E 85 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001859EE87C50, 992 bytes long.
Data: <ðsèž… @ èž… > F0 73 E8 9E 85 01 00 00 40 1A E8 9E 85 01 00 00
{93} normal block at 0x000001859EE82040, 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 0x000001859EE7CA70, 16 bytes long.
Data: <Àèæž… > C0 E8 E6 9E 85 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001859EE6E8C0, 40 bytes long.
Data: <pÊçž… @ èž… > 70 CA E7 9E 85 01 00 00 40 20 E8 9E 85 01 00 00
{70} normal block at 0x000001859EE7C3E0, 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 0x000001859EE7C610, 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 0x000001859EE7CA20, 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 0x000001859EE7C480, 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 0x000001859EE7C9D0, 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 0x000001859EE7C020, 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 0x000001859EE7C700, 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 0x000001859EE7BC60, 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 0x000001859EE7BFD0, 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 0x000001859EE7C980, 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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