Task 38644969
| Name | shp2_A20_A03_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3743_3 |
| Workunit | 31589688 |
| Created | 11 May 2026, 1:55:38 UTC |
| Sent | 11 May 2026, 1:55:40 UTC |
| Report deadline | 16 May 2026, 1:55:40 UTC |
| Received | 11 May 2026, 3:49:01 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 630874 |
| Run time | 1 hours 40 min 57 sec |
| CPU time | 1 hours 36 min 40 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 14,565.74 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 888.79 MB |
| Peak swap size | 8.51 GB |
| Peak disk usage | 2.81 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>
11:08:23 (30932): wrapper (7.9.26016): starting
11:08:23 (30932): 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
11:08:42 (30932): Library/usr/bin/tar.exe exited; CPU time 0.531250
11:08:42 (30932): 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
12:47:24 (30932): C:/Windows/system32/cmd.exe exited; CPU time 5799.687500
12:47:24 (30932): app exit status: 0x16
12:47:24 (30932): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 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: 103941231 bytes.
Dumping objects ->
{3835964} normal block at 0x000002C84CB1FD80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835953} normal block at 0x000002C84AAC8A30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835942} normal block at 0x000002C84AAC86B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835931} normal block at 0x000002C84AAC8640, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835920} normal block at 0x000002C84AAC85D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835889} normal block at 0x000002C84CB6A0B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835876} normal block at 0x000002C84AAC0B00, 8 bytes long.
Data: < ¡JÈ > 00 00 A1 4A C8 02 00 00
{3834037} normal block at 0x000002C84AAC06F0, 8 bytes long.
Data: <@ fLÈ > 40 E0 66 4C C8 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002C84AAAF8E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002C84AAB61E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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Data: < ¡¬JÈ > 98 A1 AC 4A C8 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002C84AAC8EB0, 16 bytes long.
Data: <p¡¬JÈ > 70 A1 AC 4A C8 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002C84AAC6920, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000002C84AAC9770, 16 bytes long.
Data: <H¡¬JÈ > 48 A1 AC 4A C8 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002C84AAC96D0, 16 bytes long.
Data: < ¡¬JÈ > 20 A1 AC 4A C8 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002C84AAC9810, 16 bytes long.
Data: < ¬JÈ > F8 A0 AC 4A C8 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002C84AAC9680, 16 bytes long.
Data: <Ð ¬JÈ > D0 A0 AC 4A C8 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002C84AAC8560, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000002C84AAC9950, 16 bytes long.
Data: < ¶ªJÈ > 88 B6 AA 4A C8 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002C84AAC7280, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000002C84AAC9E00, 16 bytes long.
Data: <`¶ªJÈ > 60 B6 AA 4A C8 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002C84AAC9D10, 16 bytes long.
Data: <8¶ªJÈ > 38 B6 AA 4A C8 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002C84AAC9720, 16 bytes long.
Data: < ¶ªJÈ > 10 B6 AA 4A C8 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002C84AAC94F0, 16 bytes long.
Data: < µªJÈ > E8 B5 AA 4A C8 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002C84AAC9C70, 16 bytes long.
Data: <ÀµªJÈ > C0 B5 AA 4A C8 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002C84AAC9540, 16 bytes long.
Data: < µªJÈ > 98 B5 AA 4A C8 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002C84AAC73A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000002C84AAC92C0, 16 bytes long.
Data: <pµªJÈ > 70 B5 AA 4A C8 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002C84AAAB570, 320 bytes long.
Data: <À ¬JÈ s¬JÈ > C0 92 AC 4A C8 02 00 00 A0 73 AC 4A C8 02 00 00
{271} normal block at 0x000002C84AAC9900, 16 bytes long.
Data: <° ¬JÈ > B0 A0 AC 4A C8 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002C84AAC9270, 16 bytes long.
Data: < ¬JÈ > 88 A0 AC 4A C8 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002C84AAC7340, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000002C84AAC8F50, 16 bytes long.
Data: <` ¬JÈ > 60 A0 AC 4A C8 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002C84AAC6F80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000002C84AAC9A40, 16 bytes long.
Data: <¨ ¬JÈ > A8 9F AC 4A C8 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002C84AAC9450, 16 bytes long.
Data: < ¬JÈ > 80 9F AC 4A C8 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002C84AAC8F00, 16 bytes long.
Data: <X ¬JÈ > 58 9F AC 4A C8 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002C84AAC9590, 16 bytes long.
Data: <0 ¬JÈ > 30 9F AC 4A C8 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002C84AAC9DB0, 16 bytes long.
Data: < ¬JÈ > 08 9F AC 4A C8 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002C84AAC9BD0, 16 bytes long.
Data: < ¬JÈ > E0 9E AC 4A C8 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002C84AAC8FA0, 16 bytes long.
Data: < ¬JÈ > 10 8B AC 4A C8 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002C84AAC8B10, 40 bytes long.
Data: < ¬JÈ ° ¶LÈ > A0 8F AC 4A C8 02 00 00 B0 A0 B6 4C C8 02 00 00
{257} normal block at 0x000002C84AAC9630, 16 bytes long.
Data: <À ¬JÈ > C0 9E AC 4A C8 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002C84AAC9D60, 16 bytes long.
Data: < ¬JÈ > 98 9E AC 4A C8 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002C84AAC67A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000002C84AAC9B80, 16 bytes long.
Data: <p ¬JÈ > 70 9E AC 4A C8 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002C84AAC9E70, 992 bytes long.
Data: < ¬JÈ g¬JÈ > 80 9B AC 4A C8 02 00 00 A0 67 AC 4A C8 02 00 00
{89} normal block at 0x000002C84AAC6BC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000002C84AAC0420, 16 bytes long.
Data: <pȪJÈ > 70 C8 AA 4A C8 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000002C84AAAC870, 40 bytes long.
Data: < ¬JÈ Àk¬JÈ > 20 04 AC 4A C8 02 00 00 C0 6B AC 4A C8 02 00 00
{64} normal block at 0x000002C84AAC01F0, 16 bytes long.
Data: < :k > 80 EA 3A 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002C84AAC0A10, 16 bytes long.
Data: <@ :k > 40 E9 3A 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002C84AAC0150, 16 bytes long.
Data: < W7k > F8 57 37 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002C84AAC05B0, 16 bytes long.
Data: <ØW7k > D8 57 37 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002C84AAC0330, 16 bytes long.
Data: <P 7k > 50 04 37 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002C84AAC0AB0, 16 bytes long.
Data: <0 7k > 30 04 37 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002C84AAC00B0, 16 bytes long.
Data: < 7k > E0 02 37 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002C84AAC0380, 16 bytes long.
Data: < 7k > 10 04 37 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002C84AAC0C40, 16 bytes long.
Data: <p 7k > 70 04 37 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002C84AAC0DD0, 16 bytes long.
Data: < À5k > 18 C0 35 6B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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