Task 38644750
| Name | shp2_A20_A03_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5015_5 |
| Workunit | 31589684 |
| Created | 9 May 2026, 11:43:53 UTC |
| Sent | 9 May 2026, 11:43:56 UTC |
| Report deadline | 14 May 2026, 11:43:56 UTC |
| Received | 9 May 2026, 14:38:19 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 638240 |
| Run time | 1 hours 39 min 26 sec |
| CPU time | 1 hours 38 min 39 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 | 757.18 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>
05:58:09 (3708): wrapper (7.9.26016): starting
05:58:09 (3708): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A03_0.pdb
QB_A20_A03_0.xml
QB_A20_A03.inpcrd
QB_A20_A03_input.yaml
QB_A20_A03.pdb
QB_A20_A03.prmtop
QB_A20_A03_sys.xml
run.bat
run.sh
05:58:15 (3708): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:58:15 (3708): 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
07:36:10 (3708): C:/Windows/system32/cmd.exe exited; CPU time 5919.687500
07:36:10 (3708): app exit status: 0x16
07:36:10 (3708): 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: 68920761 bytes.
Dumping objects ->
{3835310} normal block at 0x000001ACF98ACCF0, 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 0x000001ACF7B74970, 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 0x000001ACF7B74900, 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 0x000001ACF7B74660, 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 0x000001ACF7B74D60, 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 0x000001ACF98FB5C0, 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 0x000001ACF990E380, 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 0x000001ACF7B6A7B0, 8 bytes long.
Data: < ø¬ > 00 00 04 F8 AC 01 00 00
{3834573} normal block at 0x000001ACF990E640, 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 0x000001ACF7B6A3F0, 8 bytes long.
Data: <Pª¹÷¬ > 50 AA B9 F7 AC 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001ACF7B71280, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001ACF7B65BA0, 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 0x000001ACF7B76080, 16 bytes long.
Data: < g·÷¬ > 08 67 B7 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001ACF7B76030, 16 bytes long.
Data: <àf·÷¬ > E0 66 B7 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001ACF7B6F730, 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 0x000001ACF7B75FE0, 16 bytes long.
Data: <¸f·÷¬ > B8 66 B7 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001ACF7B75450, 16 bytes long.
Data: < f·÷¬ > 90 66 B7 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001ACF7B756D0, 16 bytes long.
Data: <hf·÷¬ > 68 66 B7 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001ACF7B75720, 16 bytes long.
Data: <@f·÷¬ > 40 66 B7 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001ACF7B74820, 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 0x000001ACF7B75DB0, 16 bytes long.
Data: <( ¶÷¬ > 28 90 B6 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001ACF7B6FD90, 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 0x000001ACF7B75F40, 16 bytes long.
Data: < ¶÷¬ > 00 90 B6 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001ACF7B75680, 16 bytes long.
Data: <Ø ¶÷¬ > D8 8F B6 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001ACF7B76120, 16 bytes long.
Data: <° ¶÷¬ > B0 8F B6 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001ACF7B75270, 16 bytes long.
Data: < ¶÷¬ > 88 8F B6 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001ACF7B75F90, 16 bytes long.
Data: <` ¶÷¬ > 60 8F B6 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001ACF7B75AE0, 16 bytes long.
Data: <8 ¶÷¬ > 38 8F B6 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001ACF7B700F0, 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 0x000001ACF7B75400, 16 bytes long.
Data: < ¶÷¬ > 10 8F B6 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001ACF7B68F10, 320 bytes long.
Data: < T·÷¬ ð ·÷¬ > 00 54 B7 F7 AC 01 00 00 F0 00 B7 F7 AC 01 00 00
{275} normal block at 0x000001ACF7B75630, 16 bytes long.
Data: < f·÷¬ > 20 66 B7 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001ACF7B759A0, 16 bytes long.
Data: <øe·÷¬ > F8 65 B7 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001ACF7B701B0, 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 0x000001ACF7B75A90, 16 bytes long.
Data: <Ðe·÷¬ > D0 65 B7 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001ACF7B704B0, 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 0x000001ACF7B75B30, 16 bytes long.
Data: < e·÷¬ > 18 65 B7 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001ACF7B75860, 16 bytes long.
Data: <ðd·÷¬ > F0 64 B7 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001ACF7B75E50, 16 bytes long.
Data: <Èd·÷¬ > C8 64 B7 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001ACF7B755E0, 16 bytes long.
Data: < d·÷¬ > A0 64 B7 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001ACF7B76170, 16 bytes long.
Data: <xd·÷¬ > 78 64 B7 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001ACF7B75D10, 16 bytes long.
Data: <Pd·÷¬ > 50 64 B7 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001ACF7B75CC0, 16 bytes long.
Data: <ÐF·÷¬ > D0 46 B7 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001ACF7B746D0, 40 bytes long.
Data: <À\·÷¬ Àµ ù¬ > C0 5C B7 F7 AC 01 00 00 C0 B5 8F F9 AC 01 00 00
{261} normal block at 0x000001ACF7B757C0, 16 bytes long.
Data: <0d·÷¬ > 30 64 B7 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001ACF7B75A40, 16 bytes long.
Data: < d·÷¬ > 08 64 B7 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001ACF7B6FA30, 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 0x000001ACF7B75770, 16 bytes long.
Data: <àc·÷¬ > E0 63 B7 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001ACF7B763E0, 992 bytes long.
Data: <pW·÷¬ 0ú¶÷¬ > 70 57 B7 F7 AC 01 00 00 30 FA B6 F7 AC 01 00 00
{93} normal block at 0x000001ACF7B6FF70, 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 0x000001ACF7B6A490, 16 bytes long.
Data: < îµ÷¬ > 20 EE B5 F7 AC 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001ACF7B5EE20, 40 bytes long.
Data: < ¤¶÷¬ pÿ¶÷¬ > 90 A4 B6 F7 AC 01 00 00 70 FF B6 F7 AC 01 00 00
{70} normal block at 0x000001ACF7B6ADA0, 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 0x000001ACF7B6B020, 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 0x000001ACF7B6A8F0, 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 0x000001ACF7B6AAD0, 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 0x000001ACF7B6AD50, 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 0x000001ACF7B6AFD0, 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 0x000001ACF7B6AF30, 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 0x000001ACF7B6A350, 16 bytes long.
Data: < ÷ > 10 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001ACF7B6AA80, 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 0x000001ACF7B6A1C0, 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