Task 38583662

Name JNK1_A25_A38_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND2484_0
Workunit 31547740
Created 14 Dec 2025, 12:31:06 UTC
Sent 14 Dec 2025, 12:31:10 UTC
Report deadline 19 Dec 2025, 12:31:10 UTC
Received 14 Dec 2025, 17:16:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 4 hours 41 min 51 sec
CPU time 4 hours 29 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,125.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 745.04 MB
Peak swap size 12.93 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:34:06 (27512): wrapper (7.9.26016): starting
13:34:06 (27512): 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
13:34:09 (27512): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:34:09 (27512): 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
18:15:11 (27512): C:/Windows/system32/cmd.exe exited; CPU time 16168.125000
18:15:11 (27512): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 295169203 bytes.
Dumping objects ->
{3835241} normal block at 0x000002B1F1801170, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x000002B1F1800D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000002B1F1800F40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835208} normal block at 0x000002B1F1800E60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000002B1F1800920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835166} normal block at 0x000002B1F18ABF40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835152} normal block at 0x000002B1EFC37670, 8 bytes long.
 Data: <  &#184;&#239;&#177;   > 00 00 B8 EF B1 02 00 00 
{3833957} normal block at 0x000002B1EFC36A90, 8 bytes long.
 Data: <&#240;&#234; &#241;&#177;   > F0 EA 80 F1 B1 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002B1EFC415C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B1EFC42500, 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 0x000002B1EFC42920, 16 bytes long.
 Data: <&#232;<&#196;&#239;&#177;           > E8 3C C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B1EFC42A60, 16 bytes long.
 Data: <&#192;<&#196;&#239;&#177;           > C0 3C C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B1EFC3D950, 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 0x000002B1EFC42880, 16 bytes long.
 Data: < <&#196;&#239;&#177;           > 98 3C C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B1EFC42BF0, 16 bytes long.
 Data: <p<&#196;&#239;&#177;           > 70 3C C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B1EFC434B0, 16 bytes long.
 Data: <H<&#196;&#239;&#177;           > 48 3C C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B1EFC43190, 16 bytes long.
 Data: < <&#196;&#239;&#177;           > 20 3C C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B1EFC3B900, 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 0x000002B1EFC42830, 16 bytes long.
 Data: < $&#196;&#239;&#177;           > 98 24 C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B1EFC3D8F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002B1EFC42BA0, 16 bytes long.
 Data: <p$&#196;&#239;&#177;           > 70 24 C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B1EFC42CE0, 16 bytes long.
 Data: <H$&#196;&#239;&#177;           > 48 24 C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B1EFC427E0, 16 bytes long.
 Data: < $&#196;&#239;&#177;           > 20 24 C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B1EFC42B50, 16 bytes long.
 Data: <&#248;#&#196;&#239;&#177;           > F8 23 C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B1EFC43140, 16 bytes long.
 Data: <&#208;#&#196;&#239;&#177;           > D0 23 C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B1EFC42AB0, 16 bytes long.
 Data: <&#168;#&#196;&#239;&#177;           > A8 23 C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B1EFC3DAD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002B1EFC43500, 16 bytes long.
 Data: < #&#196;&#239;&#177;           > 80 23 C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B1EFC42380, 320 bytes long.
 Data: < 5&#196;&#239;&#177;   &#208;&#218;&#195;&#239;&#177;   > 00 35 C4 EF B1 02 00 00 D0 DA C3 EF B1 02 00 00 
{274} normal block at 0x000002B1EFC42790, 16 bytes long.
 Data: < <&#196;&#239;&#177;           > 00 3C C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B1EFC42EC0, 16 bytes long.
 Data: <&#216;;&#196;&#239;&#177;           > D8 3B C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B1EFC3D5F0, 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 0x000002B1EFC43000, 16 bytes long.
 Data: <&#176;;&#196;&#239;&#177;           > B0 3B C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B1EFC3D230, 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 0x000002B1EFC43460, 16 bytes long.
 Data: <&#248;:&#196;&#239;&#177;           > F8 3A C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B1EFC43320, 16 bytes long.
 Data: <&#208;:&#196;&#239;&#177;           > D0 3A C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B1EFC42F60, 16 bytes long.
 Data: <&#168;:&#196;&#239;&#177;           > A8 3A C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B1EFC426F0, 16 bytes long.
 Data: < :&#196;&#239;&#177;           > 80 3A C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B1EFC42740, 16 bytes long.
 Data: <X:&#196;&#239;&#177;           > 58 3A C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B1EFC428D0, 16 bytes long.
 Data: <0:&#196;&#239;&#177;           > 30 3A C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B1EFC43230, 16 bytes long.
 Data: <&#208;&#182;&#195;&#239;&#177;           > D0 B6 C3 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B1EFC3B6D0, 40 bytes long.
 Data: <02&#196;&#239;&#177;   @&#191;&#138;&#241;&#177;   > 30 32 C4 EF B1 02 00 00 40 BF 8A F1 B1 02 00 00 
{260} normal block at 0x000002B1EFC42C90, 16 bytes long.
 Data: < :&#196;&#239;&#177;           > 10 3A C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B1EFC426A0, 16 bytes long.
 Data: <&#232;9&#196;&#239;&#177;           > E8 39 C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B1EFC3DA70, 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 0x000002B1EFC42FB0, 16 bytes long.
 Data: <&#192;9&#196;&#239;&#177;           > C0 39 C4 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002B1EFC439C0, 992 bytes long.
 Data: <&#176;/&#196;&#239;&#177;   p&#218;&#195;&#239;&#177;   > B0 2F C4 EF B1 02 00 00 70 DA C3 EF B1 02 00 00 
{92} normal block at 0x000002B1EFC3D4D0, 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 0x000002B1EFC37620, 16 bytes long.
 Data: < &#188;&#195;&#239;&#177;           > 10 BC C3 EF B1 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002B1EFC3BC10, 40 bytes long.
 Data: < v&#195;&#239;&#177;   &#208;&#212;&#195;&#239;&#177;   > 20 76 C3 EF B1 02 00 00 D0 D4 C3 EF B1 02 00 00 
{69} normal block at 0x000002B1EFC36D60, 16 bytes long.
 Data: < &#234;\&#248;&#246;           > 80 EA 5C F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B1EFC373A0, 16 bytes long.
 Data: <@&#233;\&#248;&#246;           > 40 E9 5C F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B1EFC36860, 16 bytes long.
 Data: <&#248;WY&#248;&#246;           > F8 57 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B1EFC36AE0, 16 bytes long.
 Data: <&#216;WY&#248;&#246;           > D8 57 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B1EFC36BD0, 16 bytes long.
 Data: <P Y&#248;&#246;           > 50 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B1EFC372B0, 16 bytes long.
 Data: <0 Y&#248;&#246;           > 30 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B1EFC36B80, 16 bytes long.
 Data: <&#224; Y&#248;&#246;           > E0 02 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B1EFC37260, 16 bytes long.
 Data: <  Y&#248;&#246;           > 10 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B1EFC37350, 16 bytes long.
 Data: <p Y&#248;&#246;           > 70 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B1EFC36FE0, 16 bytes long.
 Data: < &#192;W&#248;&#246;           > 18 C0 57 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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