Task 38582023
| Name | JNK1_A20_A16_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND3476_0 |
| Workunit | 31546397 |
| Created | 12 Dec 2025, 19:26:33 UTC |
| Sent | 12 Dec 2025, 19:26:34 UTC |
| Report deadline | 17 Dec 2025, 19:26:34 UTC |
| Received | 13 Dec 2025, 17:25:49 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648003 |
| Run time | 5 hours 7 min 8 sec |
| CPU time | 5 hours 2 min 31 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 17,039.33 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 767.83 MB |
| Peak swap size | 12.96 GB |
| Peak disk usage | 4.22 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:13:52 (16088): wrapper (7.9.26016): starting
13:13:52 (16088): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A16_0.pdb
QB_A20_A16_0.xml
QB_A20_A16_equil.pdb
QB_A20_A16.inpcrd
QB_A20_A16_input.yaml
QB_A20_A16_mdlambda.pdb
QB_A20_A16_min.pdb
QB_A20_A16_npt.pdb
QB_A20_A16_out_merged_nowater.pdb
QB_A20_A16.pdb
QB_A20_A16.prmtop
QB_A20_A16_sys.xml
QB_A20_A16_therm.pdb
run.bat
run.sh
13:13:54 (16088): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:13:54 (16088): 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 'D:\Boinc\slots\20\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 'D:\Boinc\slots\20\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 "D:\Boinc\slots\20\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\Boinc\slots\20\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\Boinc\slots\20\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\Boinc\slots\20\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\Boinc\slots\20\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc\slots\20\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc\slots\20\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc\slots\20\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc\slots\20\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
18:20:07 (16088): C:/Windows/system32/cmd.exe exited; CPU time 18151.859375
18:20:07 (16088): app exit status: 0x16
18:20:07 (16088): called boinc_finish(195)
0 bytes in 0 Free Blocks.
380 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: 283204621 bytes.
Dumping objects ->
{3835260} normal block at 0x000001B906614540, 48 bytes long.
Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{3835249} normal block at 0x000001B9083E6CE0, 32 bytes long.
Data: <HOME=D:\Boinc\sl> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{3835238} normal block at 0x000001B9083E6C80, 32 bytes long.
Data: <TMP=D:\Boinc\slo> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 6F
{3835227} normal block at 0x000001B9083E69E0, 32 bytes long.
Data: <TEMP=D:\Boinc\sl> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{3835216} normal block at 0x000001B9083E6D40, 32 bytes long.
Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C
{3835185} normal block at 0x000001B9066148C0, 48 bytes long.
Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{3835174} normal block at 0x000001B9083AEB30, 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) : {3835171} normal block at 0x000001B90660D2A0, 8 bytes long.
Data: < Å ¹ > 00 00 C5 06 B9 01 00 00
{3834559} normal block at 0x000001B9083AE660, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000001B90660DCA0, 8 bytes long.
Data: <Ðé4 ¹ > D0 E9 34 08 B9 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B906600FF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B9066022F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001B9066153D0, 16 bytes long.
Data: <8da ¹ > 38 64 61 06 B9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B906615830, 16 bytes long.
Data: < da ¹ > 10 64 61 06 B9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B906610DE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001B906615A60, 16 bytes long.
Data: <èca ¹ > E8 63 61 06 B9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B906615DD0, 16 bytes long.
Data: <Àca ¹ > C0 63 61 06 B9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B9066157E0, 16 bytes long.
Data: < ca ¹ > 98 63 61 06 B9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B906615A10, 16 bytes long.
Data: <pca ¹ > 70 63 61 06 B9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B9066145B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001B906615EC0, 16 bytes long.
Data: <¸ ` ¹ > B8 04 60 06 B9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B906610D80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001B906615330, 16 bytes long.
Data: < ` ¹ > 90 04 60 06 B9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B906615D80, 16 bytes long.
Data: <h ` ¹ > 68 04 60 06 B9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B9066151A0, 16 bytes long.
Data: <@ ` ¹ > 40 04 60 06 B9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B906615BF0, 16 bytes long.
Data: < ` ¹ > 18 04 60 06 B9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B9066154C0, 16 bytes long.
Data: <ð ` ¹ > F0 03 60 06 B9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B906615150, 16 bytes long.
Data: <È ` ¹ > C8 03 60 06 B9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B906610B40, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{276} normal block at 0x000001B906615C90, 16 bytes long.
Data: <  ` ¹ > A0 03 60 06 B9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B9066003A0, 320 bytes long.
Data: < \a ¹ @ a ¹ > 90 5C 61 06 B9 01 00 00 40 0B 61 06 B9 01 00 00
{274} normal block at 0x000001B906615D30, 16 bytes long.
Data: <Pca ¹ > 50 63 61 06 B9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B906615970, 16 bytes long.
Data: <(ca ¹ > 28 63 61 06 B9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B906611020, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001B906615740, 16 bytes long.
Data: < ca ¹ > 00 63 61 06 B9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B906610C60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001B906615FB0, 16 bytes long.
Data: <Hba ¹ > 48 62 61 06 B9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B906615AB0, 16 bytes long.
Data: < ba ¹ > 20 62 61 06 B9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B906615CE0, 16 bytes long.
Data: <øaa ¹ > F8 61 61 06 B9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B9066156F0, 16 bytes long.
Data: <Ðaa ¹ > D0 61 61 06 B9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B906615BA0, 16 bytes long.
Data: <¨aa ¹ > A8 61 61 06 B9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B9066160A0, 16 bytes long.
Data: < aa ¹ > 80 61 61 06 B9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B9066151F0, 16 bytes long.
Data: < Fa ¹ > 90 46 61 06 B9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B906614690, 40 bytes long.
Data: <ðQa ¹ ÀHa ¹ > F0 51 61 06 B9 01 00 00 C0 48 61 06 B9 01 00 00
{260} normal block at 0x000001B9066159C0, 16 bytes long.
Data: <`aa ¹ > 60 61 61 06 B9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B906615B00, 16 bytes long.
Data: <8aa ¹ > 38 61 61 06 B9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B906610BA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001B906615380, 16 bytes long.
Data: < aa ¹ > 10 61 61 06 B9 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001B906616110, 992 bytes long.
Data: < Sa ¹   a ¹ > 80 53 61 06 B9 01 00 00 A0 0B 61 06 B9 01 00 00
{92} normal block at 0x000001B906610A80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001B90660D5C0, 16 bytes long.
Data: <p a ¹ > 70 04 61 06 B9 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001B906610470, 40 bytes long.
Data: <ÀÕ` ¹ a ¹ > C0 D5 60 06 B9 01 00 00 80 0A 61 06 B9 01 00 00
{69} normal block at 0x000001B90660CF30, 16 bytes long.
Data: < êø”ö > 80 EA F8 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B90660D160, 16 bytes long.
Data: <@éø”ö > 40 E9 F8 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B90660DC50, 16 bytes long.
Data: <øWõ”ö > F8 57 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B90660D750, 16 bytes long.
Data: <ØWõ”ö > D8 57 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B90660D890, 16 bytes long.
Data: <P õ”ö > 50 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B90660DCF0, 16 bytes long.
Data: <0 õ”ö > 30 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B90660D930, 16 bytes long.
Data: <à õ”ö > E0 02 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B90660D4D0, 16 bytes long.
Data: < õ”ö > 10 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B90660D9D0, 16 bytes long.
Data: <p õ”ö > 70 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B90660D390, 16 bytes long.
Data: < Àó”ö > 18 C0 F3 94 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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