Task 38644569
| Name | shp2_A20_A09_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7460_2 |
| Workunit | 31589692 |
| Created | 8 May 2026, 22:45:20 UTC |
| Sent | 8 May 2026, 22:45:23 UTC |
| Report deadline | 13 May 2026, 22:45:23 UTC |
| Received | 8 May 2026, 23:51:53 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 638240 |
| Run time | 20 min 35 sec |
| CPU time | 18 min 45 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,212.57 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 880.64 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>
16:31:29 (17652): wrapper (7.9.26016): starting
16:31:29 (17652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
16:31:34 (17652): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:31:34 (17652): 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
16:50:35 (17652): C:/Windows/system32/cmd.exe exited; CPU time 1125.421875
16:50:35 (17652): app exit status: 0x16
16:50:35 (17652): 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: 13194469 bytes.
Dumping objects ->
{3835310} normal block at 0x00000225FCADCAC0, 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 0x00000225FAD54BA0, 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 0x00000225FAD54970, 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 0x00000225FAD54900, 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 0x00000225FAD54AC0, 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 0x00000225FCB272C0, 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 0x00000225FCB3E2D0, 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 0x00000225FAD4AD00, 8 bytes long.
Data: < Íú% > 00 00 CD FA 25 02 00 00
{3834573} normal block at 0x00000225FCB3F140, 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 0x00000225FAD4A940, 8 bytes long.
Data: <Pª×ú% > 50 AA D7 FA 25 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000225FAD513C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000225FAD46140, 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 0x00000225FAD55E00, 16 bytes long.
Data: < gÕú% > 08 67 D5 FA 25 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000225FAD55C20, 16 bytes long.
Data: <àfÕú% > E0 66 D5 FA 25 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000225FAD50270, 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 0x00000225FAD55720, 16 bytes long.
Data: <¸fÕú% > B8 66 D5 FA 25 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000225FAD555E0, 16 bytes long.
Data: < fÕú% > 90 66 D5 FA 25 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000225FAD56030, 16 bytes long.
Data: <hfÕú% > 68 66 D5 FA 25 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000225FAD55590, 16 bytes long.
Data: <@fÕú% > 40 66 D5 FA 25 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000225FAD54820, 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 0x00000225FAD55B80, 16 bytes long.
Data: <( Ôú% > 28 90 D4 FA 25 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000225FAD4FD30, 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 0x00000225FAD55DB0, 16 bytes long.
Data: < Ôú% > 00 90 D4 FA 25 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000225FAD55D60, 16 bytes long.
Data: <Ø Ôú% > D8 8F D4 FA 25 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000225FAD55310, 16 bytes long.
Data: <° Ôú% > B0 8F D4 FA 25 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000225FAD55900, 16 bytes long.
Data: < Ôú% > 88 8F D4 FA 25 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000225FAD552C0, 16 bytes long.
Data: <` Ôú% > 60 8F D4 FA 25 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000225FAD55540, 16 bytes long.
Data: <8 Ôú% > 38 8F D4 FA 25 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000225FAD4F7F0, 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 0x00000225FAD554F0, 16 bytes long.
Data: < Ôú% > 10 8F D4 FA 25 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000225FAD48F10, 320 bytes long.
Data: <ðTÕú% ð÷Ôú% > F0 54 D5 FA 25 02 00 00 F0 F7 D4 FA 25 02 00 00
{275} normal block at 0x00000225FAD554A0, 16 bytes long.
Data: < fÕú% > 20 66 D5 FA 25 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000225FAD558B0, 16 bytes long.
Data: <øeÕú% > F8 65 D5 FA 25 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000225FAD504B0, 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 0x00000225FAD55AE0, 16 bytes long.
Data: <ÐeÕú% > D0 65 D5 FA 25 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000225FAD50210, 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 0x00000225FAD55E50, 16 bytes long.
Data: < eÕú% > 18 65 D5 FA 25 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000225FAD55D10, 16 bytes long.
Data: <ðdÕú% > F0 64 D5 FA 25 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000225FAD556D0, 16 bytes long.
Data: <ÈdÕú% > C8 64 D5 FA 25 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000225FAD55680, 16 bytes long.
Data: < dÕú% > A0 64 D5 FA 25 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000225FAD55450, 16 bytes long.
Data: <xdÕú% > 78 64 D5 FA 25 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000225FAD55F90, 16 bytes long.
Data: <PdÕú% > 50 64 D5 FA 25 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000225FAD55630, 16 bytes long.
Data: <PJÕú% > 50 4A D5 FA 25 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000225FAD54A50, 40 bytes long.
Data: <0VÕú% Àr²ü% > 30 56 D5 FA 25 02 00 00 C0 72 B2 FC 25 02 00 00
{261} normal block at 0x00000225FAD553B0, 16 bytes long.
Data: <0dÕú% > 30 64 D5 FA 25 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000225FAD56170, 16 bytes long.
Data: < dÕú% > 08 64 D5 FA 25 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000225FAD503F0, 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 0x00000225FAD55EF0, 16 bytes long.
Data: <àcÕú% > E0 63 D5 FA 25 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000225FAD563E0, 992 bytes long.
Data: <ð^Õú% ð Õú% > F0 5E D5 FA 25 02 00 00 F0 03 D5 FA 25 02 00 00
{93} normal block at 0x00000225FAD50450, 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 0x00000225FAD4A620, 16 bytes long.
Data: < îÓú% > 20 EE D3 FA 25 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000225FAD3EE20, 40 bytes long.
Data: < ¦Ôú% P Õú% > 20 A6 D4 FA 25 02 00 00 50 04 D5 FA 25 02 00 00
{70} normal block at 0x00000225FAD4A850, 16 bytes long.
Data: < ê„ ÷ > 80 EA 84 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000225FAD4A440, 16 bytes long.
Data: <@é„ ÷ > 40 E9 84 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000225FAD4A670, 16 bytes long.
Data: <øW ÷ > F8 57 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000225FAD4ACB0, 16 bytes long.
Data: <ØW ÷ > D8 57 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000225FAD4A8F0, 16 bytes long.
Data: <P ÷ > 50 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000225FAD4AEE0, 16 bytes long.
Data: <0 ÷ > 30 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000225FAD4B020, 16 bytes long.
Data: <à ÷ > E0 02 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000225FAD4A3F0, 16 bytes long.
Data: < ÷ > 10 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000225FAD4ABC0, 16 bytes long.
Data: <p ÷ > 70 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000225FAD4AC60, 16 bytes long.
Data: < À ÷ > 18 C0 7F 15 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra