Task 38645159
| Name | shp2_A20_A14_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7008_6 |
| Workunit | 31589707 |
| Created | 13 May 2026, 15:35:38 UTC |
| Sent | 13 May 2026, 15:35:42 UTC |
| Report deadline | 18 May 2026, 15:35:42 UTC |
| Received | 13 May 2026, 17:21:55 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642492 |
| Run time | 10 min 39 sec |
| CPU time | 9 min 20 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 46,388.12 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 762.86 MB |
| Peak swap size | 8.64 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Het besturingssysteem kan (null) niet uitvoeren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:10:12 (18328): wrapper (7.9.26016): starting
19:10:12 (18328): 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
19:10:13 (18328): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:10:13 (18328): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
19:20:18 (18328): C:/Windows/system32/cmd.exe exited; CPU time 560.125000
19:20:18 (18328): app exit status: 0x16
19:20:18 (18328): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 8469673 bytes.
Dumping objects ->
{3835299} normal block at 0x000001D5DBA60910, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x000001D5DBA611D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835277} normal block at 0x000001D5DBA60C90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835266} normal block at 0x000001D5D9E07AA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835255} normal block at 0x000001D5D9E07A30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835224} normal block at 0x000001D5DBAA9090, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835213} normal block at 0x000001D5D9DEE2D0, 235 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) : {3835210} normal block at 0x000001D5D9DFFC70, 8 bytes long.
Data: < ÚÙÕ > 00 00 DA D9 D5 01 00 00
{3834589} normal block at 0x000001D5D9DEE460, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x000001D5D9DFF270, 8 bytes long.
Data: < A£ÛÕ > 90 41 A3 DB D5 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D5D9DFC3C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001D5D9DF5E80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001D5D9E097E0, 16 bytes long.
Data: <Ø©àÙÕ > D8 A9 E0 D9 D5 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D5D9E0A0F0, 16 bytes long.
Data: <°©àÙÕ > B0 A9 E0 D9 D5 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D5D9E03220, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001D5D9E09970, 16 bytes long.
Data: < ©àÙÕ > 88 A9 E0 D9 D5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D5D9E09B50, 16 bytes long.
Data: <`©àÙÕ > 60 A9 E0 D9 D5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D5D9E098D0, 16 bytes long.
Data: <8©àÙÕ > 38 A9 E0 D9 D5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D5D9E0A5A0, 16 bytes long.
Data: < ©àÙÕ > 10 A9 E0 D9 D5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D5D9E07E90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001D5D9E09880, 16 bytes long.
Data: <¸2ßÙÕ > B8 32 DF D9 D5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D5D9E03A00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001D5D9E09C90, 16 bytes long.
Data: < 2ßÙÕ > 90 32 DF D9 D5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D5D9E09BF0, 16 bytes long.
Data: <h2ßÙÕ > 68 32 DF D9 D5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D5D9E09790, 16 bytes long.
Data: <@2ßÙÕ > 40 32 DF D9 D5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D5D9E09D80, 16 bytes long.
Data: < 2ßÙÕ > 18 32 DF D9 D5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D5D9E0A0A0, 16 bytes long.
Data: <ð1ßÙÕ > F0 31 DF D9 D5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D5D9E0A550, 16 bytes long.
Data: <È1ßÙÕ > C8 31 DF D9 D5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D5D9E03E80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001D5D9E0A4B0, 16 bytes long.
Data: < 1ßÙÕ > A0 31 DF D9 D5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D5D9DF31A0, 320 bytes long.
Data: <°¤àÙÕ >àÙÕ > B0 A4 E0 D9 D5 01 00 00 80 3E E0 D9 D5 01 00 00
{276} normal block at 0x000001D5D9E0A230, 16 bytes long.
Data: <ð¨àÙÕ > F0 A8 E0 D9 D5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D5D9E0A3C0, 16 bytes long.
Data: <ȨàÙÕ > C8 A8 E0 D9 D5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D5D9E03DC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001D5D9E0A320, 16 bytes long.
Data: < ¨àÙÕ > A0 A8 E0 D9 D5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D5D9E03B80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001D5D9E09830, 16 bytes long.
Data: <è§àÙÕ > E8 A7 E0 D9 D5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D5D9E09740, 16 bytes long.
Data: <À§àÙÕ > C0 A7 E0 D9 D5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D5D9E0A1E0, 16 bytes long.
Data: < §àÙÕ > 98 A7 E0 D9 D5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D5D9E0A050, 16 bytes long.
Data: <p§àÙÕ > 70 A7 E0 D9 D5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D5D9E0A5F0, 16 bytes long.
Data: <H§àÙÕ > 48 A7 E0 D9 D5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D5D9E09AB0, 16 bytes long.
Data: < §àÙÕ > 20 A7 E0 D9 D5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D5D9E09A60, 16 bytes long.
Data: < {àÙÕ > 80 7B E0 D9 D5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D5D9E07B80, 40 bytes long.
Data: <`šàÙÕ ªÛÕ > 60 9A E0 D9 D5 01 00 00 90 90 AA DB D5 01 00 00
{262} normal block at 0x000001D5D9E0A500, 16 bytes long.
Data: < §àÙÕ > 00 A7 E0 D9 D5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D5D9E0A000, 16 bytes long.
Data: <ئàÙÕ > D8 A6 E0 D9 D5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D5D9E031C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001D5D9E0A410, 16 bytes long.
Data: <°¦àÙÕ > B0 A6 E0 D9 D5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D5D9E0A6B0, 992 bytes long.
Data: < ¤àÙÕ À1àÙÕ > 10 A4 E0 D9 D5 01 00 00 C0 31 E0 D9 D5 01 00 00
{94} normal block at 0x000001D5D9E03E20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001D5D9DFFEF0, 16 bytes long.
Data: < ~àÙÕ > 20 7E E0 D9 D5 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001D5D9E07E20, 40 bytes long.
Data: <ðþßÙÕ >àÙÕ > F0 FE DF D9 D5 01 00 00 20 3E E0 D9 D5 01 00 00
{71} normal block at 0x000001D5D9DFFAE0, 16 bytes long.
Data: < êBƒö > 80 EA 42 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001D5D9DFF720, 16 bytes long.
Data: <@éBƒö > 40 E9 42 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D5D9E00030, 16 bytes long.
Data: <øW?ƒö > F8 57 3F 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D5D9DFF4A0, 16 bytes long.
Data: <ØW?ƒö > D8 57 3F 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D5D9DFF630, 16 bytes long.
Data: <P ?ƒö > 50 04 3F 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D5D9DFFD10, 16 bytes long.
Data: <0 ?ƒö > 30 04 3F 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D5D9DFFE50, 16 bytes long.
Data: <à ?ƒö > E0 02 3F 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D5D9DFFA40, 16 bytes long.
Data: < ?ƒö > 10 04 3F 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D5D9DFFBD0, 16 bytes long.
Data: <p ?ƒö > 70 04 3F 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D5D9DFFB80, 16 bytes long.
Data: < À=ƒö > 18 C0 3D 83 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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