Task 38581786

Name JNK1_A38_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND6007_0
Workunit 31546210
Created 12 Dec 2025, 15:06:05 UTC
Sent 12 Dec 2025, 15:06:07 UTC
Report deadline 17 Dec 2025, 15:06:07 UTC
Received 13 Dec 2025, 15:33:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 633425
Run time 3 hours 39 min 59 sec
CPU time 3 hours 39 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 41,292.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 685.28 MB
Peak swap size 6.98 GB
Peak disk usage 3.54 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:56:12 (27356): wrapper (7.9.26016): starting
12:56:12 (27356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A37_0.pdb
QB_A38_A37_0.xml
QB_A38_A37_equil.pdb
QB_A38_A37.inpcrd
QB_A38_A37_input.yaml
QB_A38_A37_mdlambda.pdb
QB_A38_A37_min.pdb
QB_A38_A37_npt.pdb
QB_A38_A37_out_merged_nowater.pdb
QB_A38_A37.pdb
QB_A38_A37.prmtop
QB_A38_A37_sys.xml
QB_A38_A37_therm.pdb
run.bat
run.sh
12:56:14 (27356): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:56:14 (27356): 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.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
16:32:30 (27356): C:/Windows/system32/cmd.exe exited; CPU time 13199.953125
16:32:30 (27356): called boinc_finish(0)
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: 248072943 bytes.
Dumping objects ->
{3835492} normal block at 0x0000023E0D7C8580, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x0000023E0D7C91C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x0000023E0D7C8350, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835459} normal block at 0x0000023E0BB24F90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835448} normal block at 0x0000023E0BB24D60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835417} normal block at 0x0000023E0D7DB0B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835406} normal block at 0x0000023E0BB8A960, 140 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) : {3835403} normal block at 0x0000023E0BB1DE70, 8 bytes long.
 Data: <  &#170; >   > 00 00 AA 0B 3E 02 00 00 
{3834694} normal block at 0x0000023E0BB8A2E0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000023E0BB1DE20, 8 bytes long.
 Data: <0c&#134; >   > 30 63 86 0D 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000023E0BB11480, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000023E0BB123C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000023E0BB25980, 16 bytes long.
 Data: <&#248;j&#178; >           > F8 6A B2 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023E0BB26330, 16 bytes long.
 Data: <&#208;j&#178; >           > D0 6A B2 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023E0BB1FF10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000023E0BB257F0, 16 bytes long.
 Data: <&#168;j&#178; >           > A8 6A B2 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023E0BB26150, 16 bytes long.
 Data: < j&#178; >           > 80 6A B2 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023E0BB257A0, 16 bytes long.
 Data: <Xj&#178; >           > 58 6A B2 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023E0BB26100, 16 bytes long.
 Data: <0j&#178; >           > 30 6A B2 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023E0BB24C80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000023E0BB260B0, 16 bytes long.
 Data: <  &#177; >           > 18 1B B1 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023E0BB20330, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000023E0BB26290, 16 bytes long.
 Data: <&#240; &#177; >           > F0 1A B1 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023E0BB25BB0, 16 bytes long.
 Data: <&#200; &#177; >           > C8 1A B1 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023E0BB26060, 16 bytes long.
 Data: <&#160; &#177; >           > A0 1A B1 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023E0BB25D40, 16 bytes long.
 Data: <x &#177; >           > 78 1A B1 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023E0BB25DE0, 16 bytes long.
 Data: <P &#177; >           > 50 1A B1 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023E0BB25840, 16 bytes long.
 Data: <( &#177; >           > 28 1A B1 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023E0BB1FE50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000023E0BB262E0, 16 bytes long.
 Data: <  &#177; >           > 00 1A B1 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023E0BB11A00, 320 bytes long.
 Data: <&#224;b&#178; >   P&#254;&#177; >   > E0 62 B2 0B 3E 02 00 00 50 FE B1 0B 3E 02 00 00 
{278} normal block at 0x0000023E0BB26010, 16 bytes long.
 Data: < j&#178; >           > 10 6A B2 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023E0BB25FC0, 16 bytes long.
 Data: <&#232;i&#178; >           > E8 69 B2 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023E0BB1FDF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000023E0BB25750, 16 bytes long.
 Data: <&#192;i&#178; >           > C0 69 B2 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023E0BB1FFD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000023E0BB25700, 16 bytes long.
 Data: < i&#178; >           > 08 69 B2 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023E0BB25F70, 16 bytes long.
 Data: <&#224;h&#178; >           > E0 68 B2 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023E0BB25AC0, 16 bytes long.
 Data: <&#184;h&#178; >           > B8 68 B2 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023E0BB25CF0, 16 bytes long.
 Data: < h&#178; >           > 90 68 B2 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023E0BB261F0, 16 bytes long.
 Data: <hh&#178; >           > 68 68 B2 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023E0BB25B60, 16 bytes long.
 Data: <@h&#178; >           > 40 68 B2 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023E0BB26240, 16 bytes long.
 Data: < L&#178; >           > 10 4C B2 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023E0BB24C10, 40 bytes long.
 Data: <@b&#178; >   &#176;&#176;} >   > 40 62 B2 0B 3E 02 00 00 B0 B0 7D 0D 3E 02 00 00 
{264} normal block at 0x0000023E0BB25C50, 16 bytes long.
 Data: < h&#178; >           > 20 68 B2 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023E0BB25C00, 16 bytes long.
 Data: <&#248;g&#178; >           > F8 67 B2 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023E0BB1FD30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000023E0BB25F20, 16 bytes long.
 Data: <&#208;g&#178; >           > D0 67 B2 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023E0BB267D0, 992 bytes long.
 Data: < _&#178; >   0&#253;&#177; >   > 20 5F B2 0B 3E 02 00 00 30 FD B1 0B 3E 02 00 00 
{96} normal block at 0x0000023E0BB1F850, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000023E0BB1DD80, 16 bytes long.
 Data: <&#160;K&#178; >           > A0 4B B2 0B 3E 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000023E0BB24BA0, 40 bytes long.
 Data: < &#221;&#177; >   P&#248;&#177; >   > 80 DD B1 0B 3E 02 00 00 50 F8 B1 0B 3E 02 00 00 
{73} normal block at 0x0000023E0BB1D4C0, 16 bytes long.
 Data: < &#234;/2&#246;           > 80 EA 2F 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023E0BB1DC40, 16 bytes long.
 Data: <@&#233;/2&#246;           > 40 E9 2F 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023E0BB1DBF0, 16 bytes long.
 Data: <&#248;W,2&#246;           > F8 57 2C 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023E0BB1D650, 16 bytes long.
 Data: <&#216;W,2&#246;           > D8 57 2C 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023E0BB1DBA0, 16 bytes long.
 Data: <P ,2&#246;           > 50 04 2C 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023E0BB1E2D0, 16 bytes long.
 Data: <0 ,2&#246;           > 30 04 2C 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023E0BB1D470, 16 bytes long.
 Data: <&#224; ,2&#246;           > E0 02 2C 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023E0BB1DB50, 16 bytes long.
 Data: <  ,2&#246;           > 10 04 2C 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023E0BB1D560, 16 bytes long.
 Data: <p ,2&#246;           > 70 04 2C 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023E0BB1D600, 16 bytes long.
 Data: < &#192;*2&#246;           > 18 C0 2A 32 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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