Task 38582485

Name PFKFB3_A27_A10_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND8896_0
Workunit 31546793
Created 13 Dec 2025, 5:56:56 UTC
Sent 13 Dec 2025, 5:57:07 UTC
Report deadline 18 Dec 2025, 5:57:07 UTC
Received 13 Dec 2025, 10:55:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 541192
Run time 4 hours 48 min 6 sec
CPU time 4 hours 23 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,230.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 798.42 MB
Peak swap size 13.14 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:08:17 (42320): wrapper (7.9.26016): starting
07:08:17 (42320): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A10_0.pdb
QB_A27_A10_0.xml
QB_A27_A10_equil.pdb
QB_A27_A10.inpcrd
QB_A27_A10_input.yaml
QB_A27_A10_mdlambda.pdb
QB_A27_A10_min.pdb
QB_A27_A10_npt.pdb
QB_A27_A10.pdb
QB_A27_A10.prmtop
QB_A27_A10_sys.xml
QB_A27_A10_therm.pdb
run.bat
run.sh
07:08:19 (42320): Library/usr/bin/tar.exe exited; CPU time 0.031250
07:08:19 (42320): 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 'J:\BOINC\data\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 'J:\BOINC\data\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
11:55:14 (42320): C:/Windows/system32/cmd.exe exited; CPU time 15792.234375
11:55:14 (42320): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 352856488 bytes.
Dumping objects ->
{3835666} normal block at 0x0000023F6D8EA9F0, 48 bytes long.
 Data: <PATH=J:\BOINC\da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835655} normal block at 0x0000023F6F641DB0, 32 bytes long.
 Data: <HOME=J:\BOINC\da> 48 4F 4D 45 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835644} normal block at 0x0000023F6F642D10, 32 bytes long.
 Data: <TMP=J:\BOINC\dat> 54 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 74 
{3835633} normal block at 0x0000023F6F642B30, 32 bytes long.
 Data: <TEMP=J:\BOINC\da> 54 45 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835622} normal block at 0x0000023F6F642650, 32 bytes long.
 Data: <TMPDIR=J:\BOINC\> 54 4D 50 44 49 52 3D 4A 3A 5C 42 4F 49 4E 43 5C 
{3835591} normal block at 0x0000023F6D8EB160, 48 bytes long.
 Data: <PATH=J:\BOINC\da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835580} normal block at 0x0000023F6F60FBF0, 85 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) : {3835577} normal block at 0x0000023F6D8BA4F0, 8 bytes long.
 Data: <  &#215;m?   > 00 00 D7 6D 3F 02 00 00 
{3834752} normal block at 0x0000023F6F60EF70, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833993} normal block at 0x0000023F6D8BA4A0, 8 bytes long.
 Data: < &#226;&#138;m?   > 10 E2 8A 6D 3F 02 00 00 
..\zip\boinc_zip.cpp(122) : {328} normal block at 0x0000023F6D8B1740, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{313} normal block at 0x0000023F6D8B28A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{312} normal block at 0x0000023F6D8C7740, 16 bytes long.
 Data: <X}&#140;m?           > 58 7D 8C 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000023F6D8C6BB0, 16 bytes long.
 Data: <0}&#140;m?           > 30 7D 8C 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x0000023F6D8C1130, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{309} normal block at 0x0000023F6D8C76F0, 16 bytes long.
 Data: < }&#140;m?           > 08 7D 8C 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000023F6D8C6AC0, 16 bytes long.
 Data: <&#224;|&#140;m?           > E0 7C 8C 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000023F6D8C6CF0, 16 bytes long.
 Data: <&#184;|&#140;m?           > B8 7C 8C 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000023F6D8C77E0, 16 bytes long.
 Data: < |&#140;m?           > 90 7C 8C 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000023F6D8C5450, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{304} normal block at 0x0000023F6D8C76A0, 16 bytes long.
 Data: <h&#253;&#138;m?           > 68 FD 8A 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000023F6D8C08F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{302} normal block at 0x0000023F6D8C7600, 16 bytes long.
 Data: <@&#253;&#138;m?           > 40 FD 8A 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000023F6D8C75B0, 16 bytes long.
 Data: < &#253;&#138;m?           > 18 FD 8A 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000023F6D8C73D0, 16 bytes long.
 Data: <&#240;&#252;&#138;m?           > F0 FC 8A 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023F6D8C7290, 16 bytes long.
 Data: <&#200;&#252;&#138;m?           > C8 FC 8A 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023F6D8C7150, 16 bytes long.
 Data: <&#160;&#252;&#138;m?           > A0 FC 8A 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023F6D8C7420, 16 bytes long.
 Data: <x&#252;&#138;m?           > 78 FC 8A 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023F6D8C0890, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{294} normal block at 0x0000023F6D8C6E30, 16 bytes long.
 Data: <P&#252;&#138;m?           > 50 FC 8A 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023F6D8AFC50, 320 bytes long.
 Data: <0n&#140;m?     &#140;m?   > 30 6E 8C 6D 3F 02 00 00 90 08 8C 6D 3F 02 00 00 
{292} normal block at 0x0000023F6D8C7010, 16 bytes long.
 Data: <p|&#140;m?           > 70 7C 8C 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023F6D8C7100, 16 bytes long.
 Data: <H|&#140;m?           > 48 7C 8C 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023F6D8C0350, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{289} normal block at 0x0000023F6D8C7380, 16 bytes long.
 Data: < |&#140;m?           > 20 7C 8C 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023F6D8C1010, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{287} normal block at 0x0000023F6D8C70B0, 16 bytes long.
 Data: <h{&#140;m?           > 68 7B 8C 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023F6D8C6A70, 16 bytes long.
 Data: <@{&#140;m?           > 40 7B 8C 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023F6D8C79C0, 16 bytes long.
 Data: < {&#140;m?           > 18 7B 8C 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023F6D8C6F20, 16 bytes long.
 Data: <&#240;z&#140;m?           > F0 7A 8C 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023F6D8C7240, 16 bytes long.
 Data: <&#200;z&#140;m?           > C8 7A 8C 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023F6D8C7470, 16 bytes long.
 Data: <&#160;z&#140;m?           > A0 7A 8C 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023F6D8C7060, 16 bytes long.
 Data: <&#208;W&#140;m?           > D0 57 8C 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023F6D8C57D0, 40 bytes long.
 Data: <`p&#140;m?   `&#177;&#142;m?   > 60 70 8C 6D 3F 02 00 00 60 B1 8E 6D 3F 02 00 00 
{278} normal block at 0x0000023F6D8C6B10, 16 bytes long.
 Data: < z&#140;m?           > 80 7A 8C 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023F6D8C6DE0, 16 bytes long.
 Data: <Xz&#140;m?           > 58 7A 8C 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023F6D8C02F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{275} normal block at 0x0000023F6D8C7330, 16 bytes long.
 Data: <0z&#140;m?           > 30 7A 8C 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023F6D8C7A30, 992 bytes long.
 Data: <0s&#140;m?   &#240; &#140;m?   > 30 73 8C 6D 3F 02 00 00 F0 02 8C 6D 3F 02 00 00 
{110} normal block at 0x0000023F6D8C0AD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{109} normal block at 0x0000023F6D8BAA90, 16 bytes long.
 Data: <&#224;S&#140;m?           > E0 53 8C 6D 3F 02 00 00 00 00 00 00 00 00 00 00 
{108} normal block at 0x0000023F6D8C53E0, 40 bytes long.
 Data: < &#170;&#139;m?   &#208; &#140;m?   > 90 AA 8B 6D 3F 02 00 00 D0 0A 8C 6D 3F 02 00 00 
{87} normal block at 0x0000023F6D8BA2C0, 16 bytes long.
 Data: < &#234;&#189;&#135;&#247;           > 80 EA BD 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000023F6D8B9FF0, 16 bytes long.
 Data: <@&#233;&#189;&#135;&#247;           > 40 E9 BD 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000023F6D8BA8B0, 16 bytes long.
 Data: <&#248;W&#186;&#135;&#247;           > F8 57 BA 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000023F6D8B9F00, 16 bytes long.
 Data: <&#216;W&#186;&#135;&#247;           > D8 57 BA 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000023F6D8BA180, 16 bytes long.
 Data: <P &#186;&#135;&#247;           > 50 04 BA 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000023F6D8BACC0, 16 bytes long.
 Data: <0 &#186;&#135;&#247;           > 30 04 BA 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000023F6D8BA0E0, 16 bytes long.
 Data: <&#224; &#186;&#135;&#247;           > E0 02 BA 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000023F6D8BA6D0, 16 bytes long.
 Data: <  &#186;&#135;&#247;           > 10 04 BA 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000023F6D8BA270, 16 bytes long.
 Data: <p &#186;&#135;&#247;           > 70 04 BA 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000023F6D8BA1D0, 16 bytes long.
 Data: < &#192;&#184;&#135;&#247;           > 18 C0 B8 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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