Task 38583209

Name JNK1_A27_A38_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND1674_0
Workunit 31547380
Created 13 Dec 2025, 22:28:12 UTC
Sent 13 Dec 2025, 22:28:16 UTC
Report deadline 18 Dec 2025, 22:28:16 UTC
Received 14 Dec 2025, 5:38:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623784
Run time 7 hours 9 min
CPU time 7 hours 9 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,466.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 672.98 MB
Peak swap size 9.76 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:38:33 (20176): wrapper (7.9.26016): starting
22:38:33 (20176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A38_0.pdb
QB_A27_A38_0.xml
QB_A27_A38_equil.pdb
QB_A27_A38.inpcrd
QB_A27_A38_input.yaml
QB_A27_A38_mdlambda.pdb
QB_A27_A38_min.pdb
QB_A27_A38_npt.pdb
QB_A27_A38_out_merged_nowater.pdb
QB_A27_A38.pdb
QB_A27_A38.prmtop
QB_A27_A38_sys.xml
QB_A27_A38_therm.pdb
run.bat
run.sh
22:38:35 (20176): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:38:35 (20176): 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\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 'C:\ProgramData\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.
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
05:36:43 (20176): C:/Windows/system32/cmd.exe exited; CPU time 25740.265625
05:36:43 (20176): called boinc_finish(0)
0 bytes in 0 Free Blocks.
686 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: 385641473 bytes.
Dumping objects ->
{3835244} normal block at 0x000001B846C24A40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001B846C24880, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000001B846C247A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835211} normal block at 0x000001B846C24E30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x000001B846C249D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835169} normal block at 0x000001B8489F9BB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x000001B846C244F0, 215 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) : {3835155} normal block at 0x000001B846C1AAF0, 8 bytes long.
 Data: <   G&#184;   > 00 00 13 47 B8 01 00 00 
{3834557} normal block at 0x000001B846C0EDC0, 215 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001B846C1A0F0, 8 bytes long.
 Data: < &#235;&#207;F&#184;   > 20 EB CF 46 B8 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001B846C11520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B846C0E310, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001B846C25CD0, 16 bytes long.
 Data: < b&#194;F&#184;           > 98 62 C2 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B846C25C80, 16 bytes long.
 Data: <pb&#194;F&#184;           > 70 62 C2 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B846C20400, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001B846C25D70, 16 bytes long.
 Data: <Hb&#194;F&#184;           > 48 62 C2 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B846C25BE0, 16 bytes long.
 Data: < b&#194;F&#184;           > 20 62 C2 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B846C25230, 16 bytes long.
 Data: <&#248;a&#194;F&#184;           > F8 61 C2 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B846C25000, 16 bytes long.
 Data: <&#208;a&#194;F&#184;           > D0 61 C2 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B846C248F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001B846C25370, 16 bytes long.
 Data: <&#168; &#193;F&#184;           > A8 12 C1 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B846C20DC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001B846C25B90, 16 bytes long.
 Data: <  &#193;F&#184;           > 80 12 C1 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B846C24FB0, 16 bytes long.
 Data: <X &#193;F&#184;           > 58 12 C1 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B846C25AF0, 16 bytes long.
 Data: <0 &#193;F&#184;           > 30 12 C1 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B846C25B40, 16 bytes long.
 Data: <  &#193;F&#184;           > 08 12 C1 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B846C25AA0, 16 bytes long.
 Data: <&#224; &#193;F&#184;           > E0 11 C1 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B846C253C0, 16 bytes long.
 Data: <&#184; &#193;F&#184;           > B8 11 C1 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B846C20BE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001B846C250A0, 16 bytes long.
 Data: <  &#193;F&#184;           > 90 11 C1 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B846C11190, 320 bytes long.
 Data: <&#160;P&#194;F&#184;   &#224; &#194;F&#184;   > A0 50 C2 46 B8 01 00 00 E0 0B C2 46 B8 01 00 00 
{275} normal block at 0x000001B846C25A50, 16 bytes long.
 Data: <&#176;a&#194;F&#184;           > B0 61 C2 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B846C25E60, 16 bytes long.
 Data: < a&#194;F&#184;           > 88 61 C2 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B846C20760, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001B846C25870, 16 bytes long.
 Data: <`a&#194;F&#184;           > 60 61 C2 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B846C209A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001B846C25F00, 16 bytes long.
 Data: <&#168;`&#194;F&#184;           > A8 60 C2 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B846C25320, 16 bytes long.
 Data: < `&#194;F&#184;           > 80 60 C2 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B846C25E10, 16 bytes long.
 Data: <X`&#194;F&#184;           > 58 60 C2 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B846C25A00, 16 bytes long.
 Data: <0`&#194;F&#184;           > 30 60 C2 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B846C25C30, 16 bytes long.
 Data: < `&#194;F&#184;           > 08 60 C2 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B846C25550, 16 bytes long.
 Data: <&#224;_&#194;F&#184;           > E0 5F C2 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B846C25D20, 16 bytes long.
 Data: <`I&#194;F&#184;           > 60 49 C2 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B846C24960, 40 bytes long.
 Data: < ]&#194;F&#184;   &#176;&#155;&#159;H&#184;   > 20 5D C2 46 B8 01 00 00 B0 9B 9F 48 B8 01 00 00 
{261} normal block at 0x000001B846C259B0, 16 bytes long.
 Data: <&#192;_&#194;F&#184;           > C0 5F C2 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B846C254B0, 16 bytes long.
 Data: < _&#194;F&#184;           > 98 5F C2 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B846C20AC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001B846C25960, 16 bytes long.
 Data: <p_&#194;F&#184;           > 70 5F C2 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B846C25F70, 992 bytes long.
 Data: <`Y&#194;F&#184;   &#192; &#194;F&#184;   > 60 59 C2 46 B8 01 00 00 C0 0A C2 46 B8 01 00 00 
{93} normal block at 0x000001B846C20D60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001B846C1A6E0, 16 bytes long.
 Data: <&#176;&#209;&#192;F&#184;           > B0 D1 C0 46 B8 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001B846C0D1B0, 40 bytes long.
 Data: <&#224;&#166;&#193;F&#184;   ` &#194;F&#184;   > E0 A6 C1 46 B8 01 00 00 60 0D C2 46 B8 01 00 00 
{70} normal block at 0x000001B846C1A000, 16 bytes long.
 Data: < &#234;oO&#247;           > 80 EA 6F 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B846C1A050, 16 bytes long.
 Data: <@&#233;oO&#247;           > 40 E9 6F 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B846C1A820, 16 bytes long.
 Data: <&#248;WlO&#247;           > F8 57 6C 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B846C1A550, 16 bytes long.
 Data: <&#216;WlO&#247;           > D8 57 6C 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B846C1A3C0, 16 bytes long.
 Data: <P lO&#247;           > 50 04 6C 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B846C1A320, 16 bytes long.
 Data: <0 lO&#247;           > 30 04 6C 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B846C1A2D0, 16 bytes long.
 Data: <&#224; lO&#247;           > E0 02 6C 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B846C1A280, 16 bytes long.
 Data: <  lO&#247;           > 10 04 6C 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B846C1A7D0, 16 bytes long.
 Data: <p lO&#247;           > 70 04 6C 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B846C1A640, 16 bytes long.
 Data: < &#192;jO&#247;           > 18 C0 6A 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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