Task 38620287
| Name | p38_2_A32_A26_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND6714_0 |
| Workunit | 31571536 |
| Created | 19 Apr 2026, 7:28:16 UTC |
| Sent | 19 Apr 2026, 7:28:20 UTC |
| Report deadline | 24 Apr 2026, 7:28:20 UTC |
| Received | 20 Apr 2026, 10:14:20 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652138 |
| Run time | 4 hours 28 min 13 sec |
| CPU time | 4 hours 15 min 7 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,071.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 644.41 MB |
| Peak swap size | 11.43 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
���̃I�y���[�e�B���O �V�X�e���ł� (null) �͎��s����܂���B
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:35:31 (37876): wrapper (7.9.26016): starting
16:35:31 (37876): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A26_0.pdb
QB_A32_A26_0.xml
QB_A32_A26.inpcrd
QB_A32_A26_input.yaml
QB_A32_A26.pdb
QB_A32_A26.prmtop
QB_A32_A26_sys.xml
run.bat
run.sh
16:35:33 (37876): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:35:33 (37876): 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 'F:\BOINC\BOINC_Data\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 'F:\BOINC\BOINC_Data\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.
18:26:06 (11648): wrapper (7.9.26016): starting
18:26:06 (11648): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ F:\BOINC\BOINC_Data\slots\1\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1512} normal block at 0x00000201CBC79010, 8 bytes long.
Data: < > 00 00 C2 CB 01 02 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x00000201CBC79F90, 1080 bytes long.
Data: <PS > 50 53 00 00 CD CD CD CD A0 01 00 00 00 00 00 00
Object dump complete.
18:32:11 (13240): wrapper (7.9.26016): starting
18:32:11 (13240): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ F:\BOINC\BOINC_Data\slots\1\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1512} normal block at 0x00000151847C9F70, 8 bytes long.
Data: < u Q > 00 00 75 84 51 01 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x00000151847CB280, 1080 bytes long.
Data: < > > 8C 3E 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
Object dump complete.
17:42:12 (5976): wrapper (7.9.26016): starting
17:42:12 (5976): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ F:\BOINC\BOINC_Data\slots\1\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
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 "F:\BOINC\BOINC_Data\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "F:\BOINC\BOINC_Data\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "F:\BOINC\BOINC_Data\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "F:\BOINC\BOINC_Data\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "F:\BOINC\BOINC_Data\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\BOINC\BOINC_Data\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\BOINC\BOINC_Data\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\BOINC\BOINC_Data\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\BOINC\BOINC_Data\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
19:12:54 (5976): C:/Windows/system32/cmd.exe exited; CPU time 5156.609375
19:12:54 (5976): app exit status: 0x16
19:12:54 (5976): called boinc_finish(195)
0 bytes in 0 Free Blocks.
240 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: 108027015 bytes.
Dumping objects ->
{1600} normal block at 0x00000277E0717CE0, 48 bytes long.
Data: <PATH=F:\BOINC\BO> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 42 4F
{1589} normal block at 0x00000277E0717C70, 48 bytes long.
Data: <HOME=F:\BOINC\BO> 48 4F 4D 45 3D 46 3A 5C 42 4F 49 4E 43 5C 42 4F
{1578} normal block at 0x00000277E0713090, 32 bytes long.
Data: <TMP=F:\BOINC\BOI> 54 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 42 4F 49
{1567} normal block at 0x00000277E0717B20, 48 bytes long.
Data: <TEMP=F:\BOINC\BO> 54 45 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 42 4F
{1556} normal block at 0x00000277E0717C00, 48 bytes long.
Data: <TMPDIR=F:\BOINC\> 54 4D 50 44 49 52 3D 46 3A 5C 42 4F 49 4E 43 5C
{1525} normal block at 0x00000277E06FE8D0, 64 bytes long.
Data: <PATH=F:\BOINC\BO> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 42 4F
..\api\boinc_api.cpp(309) : {1512} normal block at 0x00000277E0718B70, 8 bytes long.
Data: < l w > 00 00 6C E0 77 02 00 00
{302} normal block at 0x00000277E07188F0, 8 bytes long.
Data: < q w > 80 9D 71 E0 77 02 00 00
{293} normal block at 0x00000277E0705F40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x00000277E0719340, 16 bytes long.
Data: < q w > 88 9C 71 E0 77 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000277E07192F0, 16 bytes long.
Data: <` q w > 60 9C 71 E0 77 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000277E0712FD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x00000277E0718800, 16 bytes long.
Data: <8 q w > 38 9C 71 E0 77 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000277E07192A0, 16 bytes long.
Data: < q w > 10 9C 71 E0 77 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000277E0719200, 16 bytes long.
Data: < q w > E8 9B 71 E0 77 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000277E07191B0, 16 bytes long.
Data: < q w > C0 9B 71 E0 77 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000277E0717AB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x00000277E0718FD0, 16 bytes long.
Data: <h o w > 68 E8 6F E0 77 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000277E07132D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x00000277E07187B0, 16 bytes long.
Data: <@ o w > 40 E8 6F E0 77 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000277E0719160, 16 bytes long.
Data: < o w > 18 E8 6F E0 77 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000277E0718EE0, 16 bytes long.
Data: < o w > F0 E7 6F E0 77 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000277E0718C10, 16 bytes long.
Data: < o w > C8 E7 6F E0 77 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000277E0718E40, 16 bytes long.
Data: < o w > A0 E7 6F E0 77 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000277E0719110, 16 bytes long.
Data: <x o w > 78 E7 6F E0 77 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000277E0712C70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x00000277E0718B20, 16 bytes long.
Data: <P o w > 50 E7 6F E0 77 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000277E06FE750, 320 bytes long.
Data: < q w p,q w > 20 8B 71 E0 77 02 00 00 70 2C 71 E0 77 02 00 00
{272} normal block at 0x00000277E0719020, 16 bytes long.
Data: < q w > A0 9B 71 E0 77 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000277E07194D0, 16 bytes long.
Data: <x q w > 78 9B 71 E0 77 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000277E0712F70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x00000277E0718BC0, 16 bytes long.
Data: <P q w > 50 9B 71 E0 77 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000277E0713270, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x00000277E0718DF0, 16 bytes long.
Data: < q w > 98 9A 71 E0 77 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000277E0718DA0, 16 bytes long.
Data: <p q w > 70 9A 71 E0 77 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000277E0718AD0, 16 bytes long.
Data: <H q w > 48 9A 71 E0 77 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000277E0719070, 16 bytes long.
Data: < q w > 20 9A 71 E0 77 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000277E07188A0, 16 bytes long.
Data: < q w > F8 99 71 E0 77 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000277E0718A80, 16 bytes long.
Data: < q w > D0 99 71 E0 77 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000277E0718F80, 16 bytes long.
Data: <0~q w > 30 7E 71 E0 77 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000277E0717E30, 40 bytes long.
Data: < q w o w > 80 8F 71 E0 77 02 00 00 D0 E8 6F E0 77 02 00 00
{258} normal block at 0x00000277E0718850, 16 bytes long.
Data: < q w > B0 99 71 E0 77 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000277E07189E0, 16 bytes long.
Data: < q w > 88 99 71 E0 77 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000277E0712D30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x00000277E0718990, 16 bytes long.
Data: <` q w > 60 99 71 E0 77 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000277E0719960, 992 bytes long.
Data: < q w 0-q w > 90 89 71 E0 77 02 00 00 30 2D 71 E0 77 02 00 00
{90} normal block at 0x00000277E0712F10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x00000277E070E1A0, 16 bytes long.
Data: < "p w > 10 22 70 E0 77 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x00000277E0702210, 40 bytes long.
Data: < p w /q w > A0 E1 70 E0 77 02 00 00 10 2F 71 E0 77 02 00 00
{65} normal block at 0x00000277E070D5C0, 16 bytes long.
Data: < > 80 EA CA E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000277E070DB60, 16 bytes long.
Data: <@ > 40 E9 CA E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000277E070D700, 16 bytes long.
Data: < W > F8 57 C7 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000277E070D7F0, 16 bytes long.
Data: < W > D8 57 C7 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000277E070E150, 16 bytes long.
Data: <P > 50 04 C7 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000277E070E3D0, 16 bytes long.
Data: <0 > 30 04 C7 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000277E070D890, 16 bytes long.
Data: < > E0 02 C7 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000277E070D570, 16 bytes long.
Data: < > 10 04 C7 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000277E070DC50, 16 bytes long.
Data: <p > 70 04 C7 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000277E070DED0, 16 bytes long.
Data: < > 18 C0 C5 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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