Task 38685105
| Name | test_60-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND5548_0 |
| Workunit | 31626590 |
| Created | 27 Oct 2026, 19:22:57 UTC |
| Sent | 27 Oct 2026, 19:23:08 UTC |
| Report deadline | 1 Nov 2026, 19:23:08 UTC |
| Received | 27 Oct 2026, 19:51:14 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648831 |
| Run time | 25 min 58 sec |
| CPU time | 23 min 30 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,070.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 732.77 MB |
| Peak swap size | 13.14 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</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>
04:18:03 (14980): wrapper (7.9.26016): starting
04:18:03 (14980): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
04:18:05 (14980): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:18:05 (14980): 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\28\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\28\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.
tar: r0/checkpoint.xml: time stamp 2026-10-28 04:20:52 is 154.8950795 s in the future
tar: r1/checkpoint.xml: time stamp 2026-10-28 04:20:53 is 155.4634628 s in the future
tar: r10/checkpoint.xml: time stamp 2026-10-28 04:21:00 is 162.0492727 s in the future
tar: r11/checkpoint.xml: time stamp 2026-10-28 04:21:01 is 162.6163875 s in the future
tar: r12/checkpoint.xml: time stamp 2026-10-28 04:21:01 is 162.1808945 s in the future
tar: r13/checkpoint.xml: time stamp 2026-10-28 04:21:02 is 162.7411425 s in the future
tar: r14/checkpoint.xml: time stamp 2026-10-28 04:21:03 is 163.2633724 s in the future
tar: r15/checkpoint.xml: time stamp 2026-10-28 04:21:03 is 162.803382 s in the future
tar: r16/checkpoint.xml: time stamp 2026-10-28 04:21:04 is 163.3463217 s in the future
tar: r17/checkpoint.xml: time stamp 2026-10-28 04:21:05 is 163.854571 s in the future
tar: r18/checkpoint.xml: time stamp 2026-10-28 04:21:06 is 164.3976843 s in the future
tar: r19/checkpoint.xml: time stamp 2026-10-28 04:21:06 is 163.7827218 s in the future
tar: r2/checkpoint.xml: time stamp 2026-10-28 04:20:54 is 151.2319105 s in the future
tar: r20/checkpoint.xml: time stamp 2026-10-28 04:21:07 is 163.7003302 s in the future
tar: r21/checkpoint.xml: time stamp 2026-10-28 04:21:08 is 164.2048082 s in the future
tar: r3/checkpoint.xml: time stamp 2026-10-28 04:20:55 is 150.6901328 s in the future
tar: r4/checkpoint.xml: time stamp 2026-10-28 04:20:55 is 150.1453272 s in the future
tar: r5/checkpoint.xml: time stamp 2026-10-28 04:20:56 is 150.6699924 s in the future
tar: r6/checkpoint.xml: time stamp 2026-10-28 04:20:57 is 151.1340702 s in the future
tar: r7/checkpoint.xml: time stamp 2026-10-28 04:20:58 is 151.6549678 s in the future
tar: r8/checkpoint.xml: time stamp 2026-10-28 04:20:58 is 151.1728102 s in the future
tar: r9/checkpoint.xml: time stamp 2026-10-28 04:20:59 is 151.7085558 s in the future
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\28\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\28\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\28\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\28\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
04:42:18 (14980): C:/Windows/system32/cmd.exe exited; CPU time 1410.625000
04:42:18 (14980): app exit status: 0x16
04:42:18 (14980): 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: 25603025 bytes.
Dumping objects ->
{3835368} normal block at 0x0000015DD6B7D790, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835357} normal block at 0x0000015DD6B7E360, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835346} normal block at 0x0000015DD6B7E130, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835335} normal block at 0x0000015DD6B7E210, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835324} normal block at 0x0000015DD6B7D800, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835293} normal block at 0x0000015DD8C5B250, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835282} normal block at 0x0000015DD8C72480, 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) : {3835279} normal block at 0x0000015DD6B4EC10, 8 bytes long.
Data: < Ö] > 00 00 E4 D6 5D 01 00 00
{3834663} normal block at 0x0000015DD8C723D0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3834061} normal block at 0x0000015DD6B4EAD0, 8 bytes long.
Data: <`Û³Ö] > 60 DB B3 D6 5D 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000015DD6B492B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000015DD6B41430, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000015DD6B5A8E0, 16 bytes long.
Data: <(³µÖ] > 28 B3 B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000015DD6B5AC50, 16 bytes long.
Data: < ³µÖ] > 00 B3 B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000015DD6B56570, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000015DD6B5A070, 16 bytes long.
Data: <زµÖ] > D8 B2 B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000015DD6B5A0C0, 16 bytes long.
Data: <°²µÖ] > B0 B2 B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000015DD6B5A9D0, 16 bytes long.
Data: < ²µÖ] > 88 B2 B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000015DD6B5A980, 16 bytes long.
Data: <`²µÖ] > 60 B2 B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000015DD6B548C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000015DD6B5A390, 16 bytes long.
Data: <( µÖ] > 28 9D B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000015DD6B55A90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000015DD6B5A840, 16 bytes long.
Data: < µÖ] > 00 9D B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000015DD6B5AD90, 16 bytes long.
Data: <Ø µÖ] > D8 9C B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000015DD6B5AB10, 16 bytes long.
Data: <° µÖ] > B0 9C B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000015DD6B5A610, 16 bytes long.
Data: < µÖ] > 88 9C B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000015DD6B5A340, 16 bytes long.
Data: <` µÖ] > 60 9C B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000015DD6B5ACF0, 16 bytes long.
Data: <8 µÖ] > 38 9C B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000015DD6B564B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000015DD6B5A2A0, 16 bytes long.
Data: < µÖ] > 10 9C B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000015DD6B59C10, 320 bytes long.
Data: < ¢µÖ] °dµÖ] > A0 A2 B5 D6 5D 01 00 00 B0 64 B5 D6 5D 01 00 00
{277} normal block at 0x0000015DD6B5A1B0, 16 bytes long.
Data: <@²µÖ] > 40 B2 B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000015DD6B5ADE0, 16 bytes long.
Data: < ²µÖ] > 18 B2 B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000015DD6B558B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000015DD6B59EE0, 16 bytes long.
Data: < ±µÖ] > F0 B1 B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000015DD6B557F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000015DD6B5A160, 16 bytes long.
Data: <8±µÖ] > 38 B1 B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000015DD6B5A480, 16 bytes long.
Data: < ±µÖ] > 10 B1 B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000015DD6B5A430, 16 bytes long.
Data: < °µÖ] > E8 B0 B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000015DD6B5AA20, 16 bytes long.
Data: <À°µÖ] > C0 B0 B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000015DD6B5AC00, 16 bytes long.
Data: < °µÖ] > 98 B0 B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000015DD6B5A5C0, 16 bytes long.
Data: <p°µÖ] > 70 B0 B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000015DD6B5A750, 16 bytes long.
Data: < IµÖ] > A0 49 B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000015DD6B549A0, 40 bytes long.
Data: <P§µÖ] P²ÅØ] > 50 A7 B5 D6 5D 01 00 00 50 B2 C5 D8 5D 01 00 00
{263} normal block at 0x0000015DD6B5A7A0, 16 bytes long.
Data: <P°µÖ] > 50 B0 B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000015DD6B5A250, 16 bytes long.
Data: <(°µÖ] > 28 B0 B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000015DD6B56030, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000015DD6B5A020, 16 bytes long.
Data: < °µÖ] > 00 B0 B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000015DD6B5B000, 992 bytes long.
Data: < µÖ] 0`µÖ] > 20 A0 B5 D6 5D 01 00 00 30 60 B5 D6 5D 01 00 00
{95} normal block at 0x0000015DD6B55C70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x0000015DD6B4E0D0, 16 bytes long.
Data: < JµÖ] > 10 4A B5 D6 5D 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000015DD6B54A10, 40 bytes long.
Data: <Ð ´Ö] p\µÖ] > D0 E0 B4 D6 5D 01 00 00 70 5C B5 D6 5D 01 00 00
{70} normal block at 0x0000015DD6B4E300, 16 bytes long.
Data: < ; > 80 EA 03 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000015DD6B4DE00, 16 bytes long.
Data: <@ ; > 40 E9 03 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000015DD6B4E9E0, 16 bytes long.
Data: < W ; > F8 57 00 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000015DD6B4E260, 16 bytes long.
Data: <ØW ; > D8 57 00 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000015DD6B4E080, 16 bytes long.
Data: <P ; > 50 04 00 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000015DD6B4DD10, 16 bytes long.
Data: <0 ; > 30 04 00 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000015DD6B4EB70, 16 bytes long.
Data: < ; > E0 02 00 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000015DD6B4DDB0, 16 bytes long.
Data: < ; > 10 04 00 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000015DD6B4DD60, 16 bytes long.
Data: <p ; > 70 04 00 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000015DD6B4DFE0, 16 bytes long.
Data: < À : > 18 C0 FE 3A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra