Task 38622854
| Name | p38_2_A25_A08_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND2997_0 |
| Workunit | 31573551 |
| Created | 21 Apr 2026, 0:30:53 UTC |
| Sent | 21 Apr 2026, 0:30:56 UTC |
| Report deadline | 26 Apr 2026, 0:30:56 UTC |
| Received | 21 Apr 2026, 16:13:11 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 623084 |
| Run time | 10 hours 1 min 23 sec |
| CPU time | 9 hours 33 min 33 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,508.08 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 762.51 MB |
| Peak swap size | 12.77 GB |
| Peak disk usage | 3.07 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>
15:11:17 (29496): wrapper (7.9.26016): starting
15:11:17 (29496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A08_0.pdb
QB_A25_A08_0.xml
QB_A25_A08.inpcrd
QB_A25_A08_input.yaml
QB_A25_A08.pdb
QB_A25_A08.prmtop
QB_A25_A08_sys.xml
run.bat
run.sh
15:11:18 (29496): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:11:18 (29496): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
01:11:56 (29496): C:/Windows/system32/cmd.exe exited; CPU time 34413.218750
01:11:56 (29496): app exit status: 0x16
01:11:56 (29496): called boinc_finish(195)
0 bytes in 0 Free Blocks.
464 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: 533319441 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835569} normal block at 0x0000025F7A2DDB90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835558} normal block at 0x0000025F78255710, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835547} normal block at 0x0000025F78255630, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835536} normal block at 0x0000025F78255550, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835505} normal block at 0x0000025F7A325500, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835494} normal block at 0x0000025F7A33EC00, 104 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) : {3835491} normal block at 0x0000025F7824DC20, 8 bytes long.
Data: < x_ > 00 00 82 78 5F 02 00 00
{3834777} normal block at 0x0000025F7A33EB50, 104 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3834085} normal block at 0x0000025F7824DDB0, 8 bytes long.
Data: < y_ > F0 E3 EE 79 5F 02 00 00
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000025F782418D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x0000025F782427E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{303} normal block at 0x0000025F78256530, 16 bytes long.
Data: <hs%x_ > 68 73 25 78 5F 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000025F782564E0, 16 bytes long.
Data: <@s%x_ > 40 73 25 78 5F 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000025F7824FBA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{300} normal block at 0x0000025F78256300, 16 bytes long.
Data: < s%x_ > 18 73 25 78 5F 02 00 00 00 00 00 00 00 00 00 00
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Data: < r%x_ > F0 72 25 78 5F 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000025F78256AD0, 16 bytes long.
Data: <Èr%x_ > C8 72 25 78 5F 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000025F782567B0, 16 bytes long.
Data: < r%x_ > A0 72 25 78 5F 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000025F78255B70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{295} normal block at 0x0000025F78256260, 16 bytes long.
Data: <X #x_ > 58 F8 23 78 5F 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000025F78250080, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{293} normal block at 0x0000025F78256210, 16 bytes long.
Data: <0 #x_ > 30 F8 23 78 5F 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000025F782561C0, 16 bytes long.
Data: < #x_ > 08 F8 23 78 5F 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000025F78256FD0, 16 bytes long.
Data: < #x_ > E0 F7 23 78 5F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000025F78256CB0, 16 bytes long.
Data: <¸ #x_ > B8 F7 23 78 5F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000025F78256DA0, 16 bytes long.
Data: < #x_ > 90 F7 23 78 5F 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000025F782563A0, 16 bytes long.
Data: <h #x_ > 68 F7 23 78 5F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000025F782503E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{285} normal block at 0x0000025F78256B70, 16 bytes long.
Data: <@ #x_ > 40 F7 23 78 5F 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000025F7823F740, 320 bytes long.
Data: <pk%x_ %x_ > 70 6B 25 78 5F 02 00 00 E0 03 25 78 5F 02 00 00
{283} normal block at 0x0000025F78256120, 16 bytes long.
Data: < r%x_ > 80 72 25 78 5F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000025F78256D50, 16 bytes long.
Data: <Xr%x_ > 58 72 25 78 5F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000025F78250380, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{280} normal block at 0x0000025F78256BC0, 16 bytes long.
Data: <0r%x_ > 30 72 25 78 5F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000025F782504A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{278} normal block at 0x0000025F78256580, 16 bytes long.
Data: <xq%x_ > 78 71 25 78 5F 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000025F78256F80, 16 bytes long.
Data: <Pq%x_ > 50 71 25 78 5F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000025F78256B20, 16 bytes long.
Data: <(q%x_ > 28 71 25 78 5F 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000025F78256670, 16 bytes long.
Data: < q%x_ > 00 71 25 78 5F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000025F78256620, 16 bytes long.
Data: <Øp%x_ > D8 70 25 78 5F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000025F78256F30, 16 bytes long.
Data: <°p%x_ > B0 70 25 78 5F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000025F78256E90, 16 bytes long.
Data: < W%x_ > F0 57 25 78 5F 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000025F782557F0, 40 bytes long.
Data: < n%x_ U2z_ > 90 6E 25 78 5F 02 00 00 00 55 32 7A 5F 02 00 00
{269} normal block at 0x0000025F782560D0, 16 bytes long.
Data: < p%x_ > 90 70 25 78 5F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000025F78256E40, 16 bytes long.
Data: <hp%x_ > 68 70 25 78 5F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000025F7824FFC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{266} normal block at 0x0000025F78256EE0, 16 bytes long.
Data: <@p%x_ > 40 70 25 78 5F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000025F78257040, 992 bytes long.
Data: < n%x_ À $x_ > E0 6E 25 78 5F 02 00 00 C0 FF 24 78 5F 02 00 00
{101} normal block at 0x0000025F7824FE40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{100} normal block at 0x0000025F7824DF90, 16 bytes long.
Data: < $x_ > F0 09 24 78 5F 02 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x0000025F782409F0, 40 bytes long.
Data: < ß$x_ @ $x_ > 90 DF 24 78 5F 02 00 00 40 FE 24 78 5F 02 00 00
{76} normal block at 0x0000025F7824E3A0, 16 bytes long.
Data: < v > 80 EA 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000025F7824DF40, 16 bytes long.
Data: <@ v > 40 E9 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000025F7824DEF0, 16 bytes long.
Data: < Ws > F8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000025F7824E760, 16 bytes long.
Data: <ØWs > D8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000025F7824E530, 16 bytes long.
Data: <P s > 50 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000025F7824E670, 16 bytes long.
Data: <0 s > 30 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000025F7824E080, 16 bytes long.
Data: < s > E0 02 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000025F7824D8B0, 16 bytes long.
Data: < s > 10 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000025F7824E5D0, 16 bytes long.
Data: <p s > 70 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000025F7824DB80, 16 bytes long.
Data: < Àq > 18 C0 71 94 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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