Task 38582857

Name JNK1_A25_A31_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND3727_1
Workunit 31546903
Created 13 Dec 2025, 13:17:51 UTC
Sent 13 Dec 2025, 13:17:57 UTC
Report deadline 18 Dec 2025, 13:17:57 UTC
Received 14 Dec 2025, 16:02:09 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 628418
Run time 5 min 35 sec
CPU time 3 min 40 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 9,334.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 617.00 MB
Peak swap size 9.75 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
15:56:09 (19544): wrapper (7.9.26016): starting
15:56:09 (19544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A31_0.pdb
QB_A25_A31_0.xml
QB_A25_A31_equil.pdb
QB_A25_A31.inpcrd
QB_A25_A31_input.yaml
QB_A25_A31_mdlambda.pdb
QB_A25_A31_min.pdb
QB_A25_A31_npt.pdb
QB_A25_A31_out_merged_nowater.pdb
QB_A25_A31.pdb
QB_A25_A31.prmtop
QB_A25_A31_sys.xml
QB_A25_A31_therm.pdb
run.bat
run.sh
15:56:11 (19544): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:56:11 (19544): 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_DATA\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 'D:\BOINC_DATA\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 "D:\BOINC_DATA\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 210, in _update_replica
    (pos,vel) = job['openmm_worker'].get_posvel()
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 467, in get_posvel
    state = self.context.getState(getPositions=True, getVelocities=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
16:00:19 (19544): C:/Windows/system32/cmd.exe exited; CPU time 220.781250
16:00:19 (19544): app exit status: 0x16
16:00:19 (19544): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 5873645 bytes.
Dumping objects ->
{3835327} normal block at 0x00000269D5E61100, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835316} normal block at 0x00000269D5FA61D0, 32 bytes long.
 Data: <HOME=D:\BOINC_DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835305} normal block at 0x00000269D5FA60B0, 32 bytes long.
 Data: <TMP=D:\BOINC_DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835294} normal block at 0x00000269D5FA5E70, 32 bytes long.
 Data: <TEMP=D:\BOINC_DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835283} normal block at 0x00000269D5FA5DB0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC_> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5F 
{3835252} normal block at 0x00000269D5E60A00, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835241} normal block at 0x00000269D5FE2CB0, 180 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) : {3835238} normal block at 0x00000269D4327180, 8 bytes long.
 Data: <  &#200;&#213;i   > 00 00 C8 D5 69 02 00 00 
{3834596} normal block at 0x00000269D5FE2620, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x00000269D4327540, 8 bytes long.
 Data: <&#192;+&#251;&#213;i   > C0 2B FB D5 69 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000269D4331B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000269D4316230, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000269D43334E0, 16 bytes long.
 Data: <x?3&#212;i           > 78 3F 33 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000269D4333440, 16 bytes long.
 Data: <P?3&#212;i           > 50 3F 33 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000269D432BE40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000269D43333F0, 16 bytes long.
 Data: <(?3&#212;i           > 28 3F 33 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000269D4333760, 16 bytes long.
 Data: < ?3&#212;i           > 00 3F 33 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000269D4332EA0, 16 bytes long.
 Data: <&#216;>3&#212;i           > D8 3E 33 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000269D4332DB0, 16 bytes long.
 Data: <&#176;>3&#212;i           > B0 3E 33 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000269D432D810, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000269D43330D0, 16 bytes long.
 Data: <&#200;a1&#212;i           > C8 61 31 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000269D432C260, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000269D4332CC0, 16 bytes long.
 Data: <&#160;a1&#212;i           > A0 61 31 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000269D4333710, 16 bytes long.
 Data: <xa1&#212;i           > 78 61 31 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000269D4333210, 16 bytes long.
 Data: <Pa1&#212;i           > 50 61 31 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000269D4332E50, 16 bytes long.
 Data: <(a1&#212;i           > 28 61 31 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000269D43338F0, 16 bytes long.
 Data: < a1&#212;i           > 00 61 31 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000269D4333800, 16 bytes long.
 Data: <&#216;`1&#212;i           > D8 60 31 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000269D432C020, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000269D4332F40, 16 bytes long.
 Data: <&#176;`1&#212;i           > B0 60 31 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000269D43160B0, 320 bytes long.
 Data: <@/3&#212;i    &#192;2&#212;i   > 40 2F 33 D4 69 02 00 00 20 C0 32 D4 69 02 00 00 
{279} normal block at 0x00000269D4332C70, 16 bytes long.
 Data: < >3&#212;i           > 90 3E 33 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000269D4333990, 16 bytes long.
 Data: <h>3&#212;i           > 68 3E 33 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000269D432BDE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000269D4332D60, 16 bytes long.
 Data: <@>3&#212;i           > 40 3E 33 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000269D432BA20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000269D4332C20, 16 bytes long.
 Data: < =3&#212;i           > 88 3D 33 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000269D43335D0, 16 bytes long.
 Data: <`=3&#212;i           > 60 3D 33 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000269D4333350, 16 bytes long.
 Data: <8=3&#212;i           > 38 3D 33 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000269D4333300, 16 bytes long.
 Data: < =3&#212;i           > 10 3D 33 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000269D4332EF0, 16 bytes long.
 Data: <&#232;<3&#212;i           > E8 3C 33 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000269D4332B80, 16 bytes long.
 Data: <&#192;<3&#212;i           > C0 3C 33 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000269D4332BD0, 16 bytes long.
 Data: <0&#215;2&#212;i           > 30 D7 32 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000269D432D730, 40 bytes long.
 Data: <&#208;+3&#212;i     &#230;&#213;i   > D0 2B 33 D4 69 02 00 00 00 0A E6 D5 69 02 00 00 
{265} normal block at 0x00000269D4332FE0, 16 bytes long.
 Data: <&#160;<3&#212;i           > A0 3C 33 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000269D43337B0, 16 bytes long.
 Data: <x<3&#212;i           > 78 3C 33 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000269D432BCC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000269D4333080, 16 bytes long.
 Data: <P<3&#212;i           > 50 3C 33 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000269D4333C50, 992 bytes long.
 Data: < 03&#212;i   &#192;&#188;2&#212;i   > 80 30 33 D4 69 02 00 00 C0 BC 32 D4 69 02 00 00 
{97} normal block at 0x00000269D432C200, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000269D4327040, 16 bytes long.
 Data: <@&#218;2&#212;i           > 40 DA 32 D4 69 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000269D432DA40, 40 bytes long.
 Data: <@p2&#212;i    &#194;2&#212;i   > 40 70 32 D4 69 02 00 00 00 C2 32 D4 69 02 00 00 
{74} normal block at 0x00000269D4327130, 16 bytes long.
 Data: < &#234; =&#247;           > 80 EA 1C 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000269D4326FF0, 16 bytes long.
 Data: <@&#233; =&#247;           > 40 E9 1C 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000269D4326E10, 16 bytes long.
 Data: <&#248;W =&#247;           > F8 57 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000269D4326BE0, 16 bytes long.
 Data: <&#216;W =&#247;           > D8 57 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000269D4327810, 16 bytes long.
 Data: <P  =&#247;           > 50 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000269D43274A0, 16 bytes long.
 Data: <0  =&#247;           > 30 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000269D4327680, 16 bytes long.
 Data: <&#224;  =&#247;           > E0 02 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000269D4327270, 16 bytes long.
 Data: <   =&#247;           > 10 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000269D4326F00, 16 bytes long.
 Data: <p  =&#247;           > 70 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000269D4326B40, 16 bytes long.
 Data: < &#192; =&#247;           > 18 C0 17 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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