Task 38643943
| Name | shp2_A12_A26_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6809_5 |
| Workunit | 31589662 |
| Created | 7 May 2026, 23:26:05 UTC |
| Sent | 7 May 2026, 23:26:11 UTC |
| Report deadline | 12 May 2026, 23:26:11 UTC |
| Received | 8 May 2026, 1:01:12 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 593616 |
| Run time | 53 min 12 sec |
| CPU time | 53 min 2 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,505.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 741.94 MB |
| Peak swap size | 7.05 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
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(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:28:10 (141612): wrapper (7.9.26016): starting
08:28:10 (141612): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A26_0.pdb
QB_A12_A26_0.xml
QB_A12_A26.inpcrd
QB_A12_A26_input.yaml
QB_A12_A26.pdb
QB_A12_A26.prmtop
QB_A12_A26_sys.xml
run.bat
run.sh
08:28:13 (141612): Library/usr/bin/tar.exe exited; CPU time 0.031250
08:28:13 (141612): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
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WARNING: The script pyaml.exe is installed in 'D:\ProgramData\BOINC\slots\13\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 'D:\ProgramData\BOINC\slots\13\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 "D:\ProgramData\BOINC\slots\13\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\13\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
09:23:57 (141612): C:/Windows/system32/cmd.exe exited; CPU time 3182.359375
09:23:57 (141612): app exit status: 0x16
09:23:57 (141612): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 60757853 bytes.
Dumping objects ->
{3835325} normal block at 0x000001B376BB0BC0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835314} normal block at 0x000001B376BB0B50, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835303} normal block at 0x000001B376BB0920, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835292} normal block at 0x000001B376BB1250, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835281} normal block at 0x000001B376BB0CA0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835250} normal block at 0x000001B3770746A0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835237} normal block at 0x000001B37517DF10, 8 bytes long.
Data: < Pu³ > 00 00 50 75 B3 01 00 00
{3834073} normal block at 0x000001B37517E820, 8 bytes long.
Data: < Ý u³ > 90 DD 16 75 B3 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001B3751711E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001B375172870, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000001B375186F50, 16 bytes long.
Data: <¸u u³ > B8 75 18 75 B3 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001B3751867D0, 16 bytes long.
Data: < u u³ > 90 75 18 75 B3 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001B375180F80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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Data: <hu u³ > 68 75 18 75 B3 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B375186BE0, 16 bytes long.
Data: <@u u³ > 40 75 18 75 B3 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B375186A50, 16 bytes long.
Data: < u u³ > 18 75 18 75 B3 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B375186A00, 16 bytes long.
Data: < t u³ > F0 74 18 75 B3 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B3751826F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001B375186FA0, 16 bytes long.
Data: <( u³ > 28 0E 17 75 B3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B375180800, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001B375186DC0, 16 bytes long.
Data: < u³ > 00 0E 17 75 B3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B375186E10, 16 bytes long.
Data: <Ø u³ > D8 0D 17 75 B3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B375187040, 16 bytes long.
Data: <° u³ > B0 0D 17 75 B3 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B3751866E0, 16 bytes long.
Data: < u³ > 88 0D 17 75 B3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B375186D70, 16 bytes long.
Data: <` u³ > 60 0D 17 75 B3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B375186640, 16 bytes long.
Data: <8 u³ > 38 0D 17 75 B3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B375180C80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001B375186550, 16 bytes long.
Data: < u³ > 10 0D 17 75 B3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B375170D10, 320 bytes long.
Data: <Pe u³ u³ > 50 65 18 75 B3 01 00 00 80 0C 18 75 B3 01 00 00
{280} normal block at 0x000001B375186460, 16 bytes long.
Data: <Ðt u³ > D0 74 18 75 B3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B3751865A0, 16 bytes long.
Data: <¨t u³ > A8 74 18 75 B3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B3751801A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001B375186C80, 16 bytes long.
Data: < t u³ > 80 74 18 75 B3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B375180980, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001B3751864B0, 16 bytes long.
Data: <Ès u³ > C8 73 18 75 B3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B375186D20, 16 bytes long.
Data: < s u³ > A0 73 18 75 B3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B375186500, 16 bytes long.
Data: <xs u³ > 78 73 18 75 B3 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B375186410, 16 bytes long.
Data: <Ps u³ > 50 73 18 75 B3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B3751863C0, 16 bytes long.
Data: <(s u³ > 28 73 18 75 B3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B375186910, 16 bytes long.
Data: < s u³ > 00 73 18 75 B3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B375186320, 16 bytes long.
Data: < # u³ > 00 23 18 75 B3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B375182300, 40 bytes long.
Data: < c u³ F w³ > 20 63 18 75 B3 01 00 00 A0 46 07 77 B3 01 00 00
{266} normal block at 0x000001B375186370, 16 bytes long.
Data: < r u³ > E0 72 18 75 B3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B3751871D0, 16 bytes long.
Data: <¸r u³ > B8 72 18 75 B3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B375180860, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001B3751869B0, 16 bytes long.
Data: < r u³ > 90 72 18 75 B3 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B375187290, 992 bytes long.
Data: <°i u³ ` u³ > B0 69 18 75 B3 01 00 00 60 08 18 75 B3 01 00 00
{98} normal block at 0x000001B375180EC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001B37517E230, 16 bytes long.
Data: <À$ u³ > C0 24 18 75 B3 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001B3751824C0, 40 bytes long.
Data: <0 u³ À u³ > 30 E2 17 75 B3 01 00 00 C0 0E 18 75 B3 01 00 00
{73} normal block at 0x000001B37517DE70, 16 bytes long.
Data: < j > 80 EA EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001B37517E780, 16 bytes long.
Data: <@ j > 40 E9 EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B37517DD80, 16 bytes long.
Data: < W j > F8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B37517E280, 16 bytes long.
Data: <ØW j > D8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B37517E190, 16 bytes long.
Data: <P j > 50 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B37517E140, 16 bytes long.
Data: <0 j > 30 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B37517E0F0, 16 bytes long.
Data: < j > E0 02 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B37517DDD0, 16 bytes long.
Data: < j > 10 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B37517E550, 16 bytes long.
Data: <p j > 70 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B37517E0A0, 16 bytes long.
Data: < À j > 18 C0 E7 6A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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