Task 38582599

Name JNK1_A25_A38_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND3194_0
Workunit 31546892
Created 13 Dec 2025, 8:00:07 UTC
Sent 13 Dec 2025, 8:00:10 UTC
Report deadline 18 Dec 2025, 8:00:10 UTC
Received 13 Dec 2025, 17:52:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609605
Run time 9 hours 16 min 6 sec
CPU time 9 hours 9 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,683.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 694.31 MB
Peak swap size 5.36 GB
Peak disk usage 3.58 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:02:19 (34760): wrapper (7.9.26016): starting
02:02:19 (34760): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A38_0.pdb
QB_A25_A38_0.xml
QB_A25_A38_equil.pdb
QB_A25_A38.inpcrd
QB_A25_A38_input.yaml
QB_A25_A38_mdlambda.pdb
QB_A25_A38_min.pdb
QB_A25_A38_npt.pdb
QB_A25_A38_out_merged_nowater.pdb
QB_A25_A38.pdb
QB_A25_A38.prmtop
QB_A25_A38_sys.xml
QB_A25_A38_therm.pdb
run.bat
run.sh
02:02:38 (34760): Library/usr/bin/tar.exe exited; CPU time 0.125000
02:02:38 (34760): 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\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\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835433} normal block at 0x000002DF35B5D8C0, 8 bytes long.
 Data: <  J7    > 00 00 4A 37 DF 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000002DF35B4DA90, 1080 bytes long.
 Data: < F      8       > C4 46 00 00 CD CD CD CD 38 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002DF35B51610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:05:25 (27344): wrapper (7.9.26016): starting
07:05:25 (27344): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\0\tmp already exists.
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
11:51:52 (27344): C:/Windows/system32/cmd.exe exited; CPU time 16857.250000
11:51:52 (27344): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 310185882 bytes.
Dumping objects ->
{3850196} normal block at 0x0000018A768F5090, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3850185} normal block at 0x0000018A78675AA0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3850174} normal block at 0x0000018A78674CC0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3850163} normal block at 0x0000018A78675260, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3850152} normal block at 0x0000018A78675020, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3850121} normal block at 0x0000018A768F5020, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3850108} normal block at 0x0000018A768EDB80, 8 bytes long.
 Data: <  6x&#138;   > 00 00 36 78 8A 01 00 00 
{3848638} normal block at 0x0000018A768EDE50, 8 bytes long.
 Data: <p&#235;&#156;v&#138;   > 70 EB 9C 76 8A 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000018A768E1550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018A768E2070, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000018A768F6680, 16 bytes long.
 Data: <&#232;l v&#138;           > E8 6C 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018A768F64F0, 16 bytes long.
 Data: <&#192;l v&#138;           > C0 6C 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018A768EFDE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000018A768F5C80, 16 bytes long.
 Data: < l v&#138;           > 98 6C 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018A768F6900, 16 bytes long.
 Data: <pl v&#138;           > 70 6C 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018A768F64A0, 16 bytes long.
 Data: <Hl v&#138;           > 48 6C 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018A768F62C0, 16 bytes long.
 Data: < l v&#138;           > 20 6C 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018A768F5250, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000018A768F6270, 16 bytes long.
 Data: < X v&#138;           > 98 58 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018A768EFEA0, 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 0x0000018A768F6450, 16 bytes long.
 Data: <pX v&#138;           > 70 58 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018A768F6400, 16 bytes long.
 Data: <HX v&#138;           > 48 58 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018A768F6310, 16 bytes long.
 Data: < X v&#138;           > 20 58 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018A768F61D0, 16 bytes long.
 Data: <&#248;W v&#138;           > F8 57 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018A768F68B0, 16 bytes long.
 Data: <&#208;W v&#138;           > D0 57 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018A768F60E0, 16 bytes long.
 Data: <&#168;W v&#138;           > A8 57 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018A768F0500, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000018A768F6040, 16 bytes long.
 Data: < W v&#138;           > 80 57 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018A768F5780, 320 bytes long.
 Data: <@` v&#138;      v&#138;   > 40 60 8F 76 8A 01 00 00 00 05 8F 76 8A 01 00 00 
{273} normal block at 0x0000018A768F5FA0, 16 bytes long.
 Data: < l v&#138;           > 00 6C 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018A768F5C30, 16 bytes long.
 Data: <&#216;k v&#138;           > D8 6B 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018A768F0560, 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 0x0000018A768F6180, 16 bytes long.
 Data: <&#176;k v&#138;           > B0 6B 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018A768EFF00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000018A768F6860, 16 bytes long.
 Data: <&#248;j v&#138;           > F8 6A 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018A768F5F50, 16 bytes long.
 Data: <&#208;j v&#138;           > D0 6A 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018A768F5FF0, 16 bytes long.
 Data: <&#168;j v&#138;           > A8 6A 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018A768F6360, 16 bytes long.
 Data: < j v&#138;           > 80 6A 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018A768F5F00, 16 bytes long.
 Data: <Xj v&#138;           > 58 6A 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018A768F63B0, 16 bytes long.
 Data: <0j v&#138;           > 30 6A 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018A768F6130, 16 bytes long.
 Data: <&#160;L v&#138;           > A0 4C 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018A768F4CA0, 40 bytes long.
 Data: <0a v&#138;    P v&#138;   > 30 61 8F 76 8A 01 00 00 20 50 8F 76 8A 01 00 00 
{259} normal block at 0x0000018A768F5E60, 16 bytes long.
 Data: < j v&#138;           > 10 6A 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018A768F6770, 16 bytes long.
 Data: <&#232;i v&#138;           > E8 69 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018A768EFFC0, 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 0x0000018A768F5E10, 16 bytes long.
 Data: <&#192;i v&#138;           > C0 69 8F 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018A768F69C0, 992 bytes long.
 Data: < ^ v&#138;   &#192;&#255;&#142;v&#138;   > 10 5E 8F 76 8A 01 00 00 C0 FF 8E 76 8A 01 00 00 
{91} normal block at 0x0000018A768F0620, 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 0x0000018A768EDAE0, 16 bytes long.
 Data: <`&#201; v&#138;           > 60 C9 8D 76 8A 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000018A768DC960, 40 bytes long.
 Data: <&#224;&#218;&#142;v&#138;      v&#138;   > E0 DA 8E 76 8A 01 00 00 20 06 8F 76 8A 01 00 00 
{68} normal block at 0x0000018A768EDA40, 16 bytes long.
 Data: < &#234;&#165;&#170;&#246;           > 80 EA A5 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018A768ED4F0, 16 bytes long.
 Data: <@&#233;&#165;&#170;&#246;           > 40 E9 A5 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018A768EE1C0, 16 bytes long.
 Data: <&#248;W&#162;&#170;&#246;           > F8 57 A2 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018A768EE3F0, 16 bytes long.
 Data: <&#216;W&#162;&#170;&#246;           > D8 57 A2 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018A768ED630, 16 bytes long.
 Data: <P &#162;&#170;&#246;           > 50 04 A2 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018A768ED9F0, 16 bytes long.
 Data: <0 &#162;&#170;&#246;           > 30 04 A2 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018A768ED720, 16 bytes long.
 Data: <&#224; &#162;&#170;&#246;           > E0 02 A2 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018A768ED590, 16 bytes long.
 Data: <  &#162;&#170;&#246;           > 10 04 A2 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018A768EE440, 16 bytes long.
 Data: <p &#162;&#170;&#246;           > 70 04 A2 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018A768EDDB0, 16 bytes long.
 Data: < &#192;&#160;&#170;&#246;           > 18 C0 A0 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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