Task 38643693
| Name | shp2_A21_A07_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3729_2 |
| Workunit | 31589732 |
| Created | 7 May 2026, 17:35:41 UTC |
| Sent | 7 May 2026, 17:35:41 UTC |
| Report deadline | 12 May 2026, 17:35:41 UTC |
| Received | 7 May 2026, 19:16:54 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 628467 |
| Run time | 21 min 6 sec |
| CPU time | 18 min 34 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 | 808.90 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>
11:55:45 (12652): wrapper (7.9.26016): starting
11:55:45 (12652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
run.bat
run.sh
11:55:49 (12652): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:55:49 (12652): 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
12:15:37 (12652): C:/Windows/system32/cmd.exe exited; CPU time 1114.562500
12:15:37 (12652): app exit status: 0x16
12:15:37 (12652): 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: 13993115 bytes.
Dumping objects ->
{3835310} normal block at 0x00000131B727C740, 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 0x00000131B5484E40, 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 0x00000131B5484D60, 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 0x00000131B5484DD0, 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 0x00000131B5484CF0, 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 0x00000131B72C9FC0, 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 0x00000131B72DE500, 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 0x00000131B547AB50, 8 bytes long.
Data: < þ¶1 > 00 00 FE B6 31 01 00 00
{3834573} normal block at 0x00000131B72DE450, 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 0x00000131B547A470, 8 bytes long.
Data: <°ã ·1 > B0 E3 1D B7 31 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000131B5480900, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000131B54768B0, 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 0x00000131B5485750, 16 bytes long.
Data: < gHµ1 > 18 67 48 B5 31 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000131B5485A20, 16 bytes long.
Data: <ðfHµ1 > F0 66 48 B5 31 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000131B547FA10, 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 0x00000131B54858E0, 16 bytes long.
Data: <ÈfHµ1 > C8 66 48 B5 31 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000131B5485E30, 16 bytes long.
Data: < fHµ1 > A0 66 48 B5 31 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000131B5485CF0, 16 bytes long.
Data: <xfHµ1 > 78 66 48 B5 31 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000131B54860B0, 16 bytes long.
Data: <PfHµ1 > 50 66 48 B5 31 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000131B5484AC0, 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 0x00000131B54861A0, 16 bytes long.
Data: <hîFµ1 > 68 EE 46 B5 31 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000131B54803D0, 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 0x00000131B5485DE0, 16 bytes long.
Data: <@îFµ1 > 40 EE 46 B5 31 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000131B5485A70, 16 bytes long.
Data: < îFµ1 > 18 EE 46 B5 31 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000131B54861F0, 16 bytes long.
Data: <ðíFµ1 > F0 ED 46 B5 31 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000131B5486380, 16 bytes long.
Data: <ÈíFµ1 > C8 ED 46 B5 31 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000131B5486060, 16 bytes long.
Data: < íFµ1 > A0 ED 46 B5 31 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000131B5486150, 16 bytes long.
Data: <xíFµ1 > 78 ED 46 B5 31 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000131B547FE30, 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 0x00000131B5485D40, 16 bytes long.
Data: <PíFµ1 > 50 ED 46 B5 31 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000131B546ED50, 320 bytes long.
Data: <@]Hµ1 0þGµ1 > 40 5D 48 B5 31 01 00 00 30 FE 47 B5 31 01 00 00
{275} normal block at 0x00000131B5485D90, 16 bytes long.
Data: <0fHµ1 > 30 66 48 B5 31 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000131B5486010, 16 bytes long.
Data: < fHµ1 > 08 66 48 B5 31 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000131B54806D0, 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 0x00000131B5485700, 16 bytes long.
Data: <àeHµ1 > E0 65 48 B5 31 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000131B5480670, 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 0x00000131B5485CA0, 16 bytes long.
Data: <(eHµ1 > 28 65 48 B5 31 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000131B5485C50, 16 bytes long.
Data: < eHµ1 > 00 65 48 B5 31 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000131B5485890, 16 bytes long.
Data: <ØdHµ1 > D8 64 48 B5 31 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000131B5485930, 16 bytes long.
Data: <°dHµ1 > B0 64 48 B5 31 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000131B5485C00, 16 bytes long.
Data: < dHµ1 > 88 64 48 B5 31 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000131B5485E80, 16 bytes long.
Data: <`dHµ1 > 60 64 48 B5 31 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000131B54862E0, 16 bytes long.
Data: <°NHµ1 > B0 4E 48 B5 31 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000131B5484EB0, 40 bytes long.
Data: <àbHµ1 ÀŸ,·1 > E0 62 48 B5 31 01 00 00 C0 9F 2C B7 31 01 00 00
{261} normal block at 0x00000131B5485FC0, 16 bytes long.
Data: <@dHµ1 > 40 64 48 B5 31 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000131B5485BB0, 16 bytes long.
Data: < dHµ1 > 18 64 48 B5 31 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000131B547FDD0, 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 0x00000131B5486330, 16 bytes long.
Data: <ðcHµ1 > F0 63 48 B5 31 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000131B54863F0, 992 bytes long.
Data: <0cHµ1 ÐýGµ1 > 30 63 48 B5 31 01 00 00 D0 FD 47 B5 31 01 00 00
{93} normal block at 0x00000131B547FD70, 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 0x00000131B547A290, 16 bytes long.
Data: < ÁFµ1 > 90 C1 46 B5 31 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000131B546C190, 40 bytes long.
Data: < ¢Gµ1 pýGµ1 > 90 A2 47 B5 31 01 00 00 70 FD 47 B5 31 01 00 00
{70} normal block at 0x00000131B547A3D0, 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 0x00000131B547B0F0, 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 0x00000131B547A5B0, 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 0x00000131B547A240, 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 0x00000131B547B050, 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 0x00000131B547B000, 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 0x00000131B547A510, 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 0x00000131B547A560, 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 0x00000131B547AFB0, 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 0x00000131B547ADD0, 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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