Task 38583104

Name JNK1_A20_A33_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-1-5-RND8123_0
Workunit 31547298
Created 13 Dec 2025, 19:23:50 UTC
Sent 13 Dec 2025, 19:23:52 UTC
Report deadline 18 Dec 2025, 19:23:52 UTC
Received 17 Dec 2025, 19:37:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605350
Run time 3 days 12 hours 21 min 24 sec
CPU time 3 days 11 hours 50 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 1,133.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 664.47 MB
Peak swap size 2.20 GB
Peak disk usage 3.55 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:55:01 (4688): wrapper (7.9.26016): starting
12:55:01 (4688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A33_0.pdb
QB_A20_A33_0.xml
QB_A20_A33_equil.pdb
QB_A20_A33.inpcrd
QB_A20_A33_input.yaml
QB_A20_A33_mdlambda.pdb
QB_A20_A33_min.pdb
QB_A20_A33_npt.pdb
QB_A20_A33_out_merged_nowater.pdb
QB_A20_A33.pdb
QB_A20_A33.prmtop
QB_A20_A33_sys.xml
QB_A20_A33_therm.pdb
run.bat
run.sh
12:55:28 (4688): Library/usr/bin/tar.exe exited; CPU time 0.109375
12:55:28 (4688): 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\5\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\5\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
02:30:03 (4688): C:/Windows/system32/cmd.exe exited; CPU time 301850.328125
02:30:03 (4688): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 4111187843 bytes.
Dumping objects ->
{3835468} normal block at 0x000002984CB465E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835457} normal block at 0x000002984CB46810, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x000002984CB46570, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835435} normal block at 0x000002984CB46420, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x000002984CB45F50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835393} normal block at 0x000002984E60B880, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x000002984E5DD9F0, 145 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) : {3835379} normal block at 0x000002984CB166F0, 8 bytes long.
 Data: <  &#169;L    > 00 00 A9 4C 98 02 00 00 
{3834656} normal block at 0x000002984E5DE210, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000002984CB16600, 8 bytes long.
 Data: < &#133;]N    > 90 85 5D 4E 98 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002984CB20190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002984CB05D50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000002984CB216D0, 16 bytes long.
 Data: <&#216;7&#178;L            > D8 37 B2 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002984CB21720, 16 bytes long.
 Data: <&#176;7&#178;L            > B0 37 B2 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002984CB1D4B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000002984CB218B0, 16 bytes long.
 Data: < 7&#178;L            > 88 37 B2 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002984CB212C0, 16 bytes long.
 Data: <`7&#178;L            > 60 37 B2 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002984CB215E0, 16 bytes long.
 Data: <87&#178;L            > 38 37 B2 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002984CB21540, 16 bytes long.
 Data: < 7&#178;L            > 10 37 B2 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002984CB1B4E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000002984CB21D60, 16 bytes long.
 Data: <&#232;\&#176;L            > E8 5C B0 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002984CB1D030, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000002984CB21680, 16 bytes long.
 Data: <&#192;\&#176;L            > C0 5C B0 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002984CB21590, 16 bytes long.
 Data: < \&#176;L            > 98 5C B0 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002984CB21D10, 16 bytes long.
 Data: <p\&#176;L            > 70 5C B0 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002984CB214F0, 16 bytes long.
 Data: <H\&#176;L            > 48 5C B0 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002984CB21CC0, 16 bytes long.
 Data: < \&#176;L            > 20 5C B0 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002984CB21950, 16 bytes long.
 Data: <&#248;[&#176;L            > F8 5B B0 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002984CB1CA90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000002984CB21E50, 16 bytes long.
 Data: <&#208;[&#176;L            > D0 5B B0 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002984CB05BD0, 320 bytes long.
 Data: <P &#178;L     &#202;&#177;L    > 50 1E B2 4C 98 02 00 00 90 CA B1 4C 98 02 00 00 
{271} normal block at 0x000002984CB21630, 16 bytes long.
 Data: <&#240;6&#178;L            > F0 36 B2 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002984CB21860, 16 bytes long.
 Data: <&#200;6&#178;L            > C8 36 B2 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002984CB1D510, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000002984CB21770, 16 bytes long.
 Data: <&#160;6&#178;L            > A0 36 B2 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002984CB1C9D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000002984CB214A0, 16 bytes long.
 Data: <&#232;5&#178;L            > E8 35 B2 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002984CB22030, 16 bytes long.
 Data: <&#192;5&#178;L            > C0 35 B2 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002984CB21B80, 16 bytes long.
 Data: < 5&#178;L            > 98 35 B2 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002984CB21900, 16 bytes long.
 Data: <p5&#178;L            > 70 35 B2 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002984CB21C70, 16 bytes long.
 Data: <H5&#178;L            > 48 35 B2 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002984CB21F40, 16 bytes long.
 Data: < 5&#178;L            > 20 35 B2 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002984CB21EF0, 16 bytes long.
 Data: < &#183;&#177;L            > 10 B7 B1 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002984CB1B710, 40 bytes long.
 Data: <&#240; &#178;L     &#184;`N    > F0 1E B2 4C 98 02 00 00 80 B8 60 4E 98 02 00 00 
{257} normal block at 0x000002984CB21AE0, 16 bytes long.
 Data: < 5&#178;L            > 00 35 B2 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002984CB21400, 16 bytes long.
 Data: <&#216;4&#178;L            > D8 34 B2 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002984CB1D330, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000002984CB21A40, 16 bytes long.
 Data: <&#176;4&#178;L            > B0 34 B2 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002984CB234B0, 992 bytes long.
 Data: <@ &#178;L    0&#211;&#177;L    > 40 1A B2 4C 98 02 00 00 30 D3 B1 4C 98 02 00 00 
{89} normal block at 0x000002984CB1C850, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000002984CB16DD0, 16 bytes long.
 Data: <@&#185;&#177;L            > 40 B9 B1 4C 98 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002984CB1B940, 40 bytes long.
 Data: <&#208;m&#177;L    P&#200;&#177;L    > D0 6D B1 4C 98 02 00 00 50 C8 B1 4C 98 02 00 00 
{66} normal block at 0x000002984CB16BF0, 16 bytes long.
 Data: < &#234;U+&#247;           > 80 EA 55 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002984CB16BA0, 16 bytes long.
 Data: <@&#233;U+&#247;           > 40 E9 55 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002984CB16F60, 16 bytes long.
 Data: <&#248;WR+&#247;           > F8 57 52 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002984CB16B50, 16 bytes long.
 Data: <&#216;WR+&#247;           > D8 57 52 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002984CB16740, 16 bytes long.
 Data: <P R+&#247;           > 50 04 52 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002984CB16AB0, 16 bytes long.
 Data: <0 R+&#247;           > 30 04 52 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002984CB169C0, 16 bytes long.
 Data: <&#224; R+&#247;           > E0 02 52 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002984CB174B0, 16 bytes long.
 Data: <  R+&#247;           > 10 04 52 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002984CB170A0, 16 bytes long.
 Data: <p R+&#247;           > 70 04 52 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002984CB17370, 16 bytes long.
 Data: < &#192;P+&#247;           > 18 C0 50 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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