Task 38602844
| Name | p38_A04_A08_r0_5-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND5483_1 |
| Workunit | 31556024 |
| Created | 10 Apr 2026, 8:06:12 UTC |
| Sent | 10 Apr 2026, 8:06:23 UTC |
| Report deadline | 15 Apr 2026, 8:06:23 UTC |
| Received | 10 Apr 2026, 8:38:49 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 629186 |
| Run time | 29 min 33 sec |
| CPU time | 27 min 3 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 31,246.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 671.68 MB |
| Peak swap size | 6.86 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
01:08:16 (24456): wrapper (7.9.26016): starting
01:08:16 (24456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A08_0.pdb
QB_A04_A08_0.xml
QB_A04_A08.inpcrd
QB_A04_A08_input.yaml
QB_A04_A08.pdb
QB_A04_A08.prmtop
QB_A04_A08_sys.xml
run.bat
run.sh
01:08:18 (24456): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:08:18 (24456): 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
01:37:10 (24456): C:/Windows/system32/cmd.exe exited; CPU time 1623.203125
01:37:10 (24456): app exit status: 0x16
01:37:10 (24456): 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: 27863301 bytes.
Dumping objects ->
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{3835562} normal block at 0x0000027135526F00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835551} normal block at 0x0000027135526E90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835540} normal block at 0x0000027135526E20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835529} normal block at 0x0000027135526AA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835498} normal block at 0x00000271371D84B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835487} normal block at 0x00000271371F0CB0, 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) : {3835484} normal block at 0x000002713551DA90, 8 bytes long.
Data: < °5q > 00 00 B0 35 71 02 00 00
{3834698} normal block at 0x00000271371F0C00, 104 bytes long.
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Data: <P×P5q > 50 D7 50 35 71 02 00 00
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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: < „R5q > 20 84 52 35 71 02 00 00 00 00 00 00 00 00 00 00
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{286} normal block at 0x0000027135526B80, 48 bytes long.
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Data: < R5q > 08 09 52 35 71 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000271355210E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x0000027135527480, 16 bytes long.
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{281} normal block at 0x00000271355277A0, 16 bytes long.
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{279} normal block at 0x0000027135527B60, 16 bytes long.
Data: <h R5q > 68 08 52 35 71 02 00 00 00 00 00 00 00 00 00 00
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Data: <@ R5q > 40 08 52 35 71 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000271355274D0, 16 bytes long.
Data: < R5q > 18 08 52 35 71 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000027135520F00, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{275} normal block at 0x0000027135527160, 16 bytes long.
Data: <ð R5q > F0 07 52 35 71 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000271355207F0, 320 bytes long.
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{272} normal block at 0x00000271355272F0, 16 bytes long.
Data: <8ƒR5q > 38 83 52 35 71 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027135520EA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x0000027135527390, 16 bytes long.
Data: < ƒR5q > 10 83 52 35 71 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000271355217A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
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{265} normal block at 0x0000027135527FC0, 16 bytes long.
Data: <à R5q > E0 81 52 35 71 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000271355278E0, 16 bytes long.
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{261} normal block at 0x0000027135527AC0, 16 bytes long.
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{260} normal block at 0x0000027135526B10, 40 bytes long.
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{259} normal block at 0x0000027135527250, 16 bytes long.
Data: <p R5q > 70 81 52 35 71 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000027135527F70, 16 bytes long.
Data: <H R5q > 48 81 52 35 71 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000027135520F60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x0000027135527570, 16 bytes long.
Data: < R5q > 20 81 52 35 71 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000027135528120, 992 bytes long.
Data: <puR5q ` R5q > 70 75 52 35 71 02 00 00 60 0F 52 35 71 02 00 00
{91} normal block at 0x0000027135520FC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000002713551D860, 16 bytes long.
Data: < îP5q > 90 EE 50 35 71 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000002713550EE90, 40 bytes long.
Data: <`ØQ5q À R5q > 60 D8 51 35 71 02 00 00 C0 0F 52 35 71 02 00 00
{68} normal block at 0x000002713551D770, 16 bytes long.
Data: < ê›±ö > 80 EA 9B B1 F6 7F 00 00 00 00 00 00 00 00 00 00
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Data: <@é›±ö > 40 E9 9B B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002713551D1D0, 16 bytes long.
Data: <øW ±ö > F8 57 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002713551D720, 16 bytes long.
Data: <ØW ±ö > D8 57 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002713551D2C0, 16 bytes long.
Data: <P ±ö > 50 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002713551D5E0, 16 bytes long.
Data: <0 ±ö > 30 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002713551D6D0, 16 bytes long.
Data: <à ±ö > E0 02 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002713551DB30, 16 bytes long.
Data: < ±ö > 10 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002713551D9F0, 16 bytes long.
Data: <p ±ö > 70 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002713551D9A0, 16 bytes long.
Data: < À–±ö > 18 C0 96 B1 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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