Task 38581894

Name PFKFB3_A07_A32_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND0058_0
Workunit 31546290
Created 12 Dec 2025, 17:03:29 UTC
Sent 12 Dec 2025, 17:03:31 UTC
Report deadline 17 Dec 2025, 17:03:31 UTC
Received 14 Dec 2025, 2:13:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 557886
Run time 1 days 7 hours 57 min 19 sec
CPU time 18 hours 43 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,377.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 754.15 MB
Peak swap size 3.84 GB
Peak disk usage 4.89 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
18:55:58 (7796): wrapper (7.9.26016): starting
18:55:58 (7796): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A32_0.pdb
QB_A07_A32_0.xml
QB_A07_A32_equil.pdb
QB_A07_A32.inpcrd
QB_A07_A32_input.yaml
QB_A07_A32_mdlambda.pdb
QB_A07_A32_min.pdb
QB_A07_A32_npt.pdb
QB_A07_A32.pdb
QB_A07_A32.prmtop
QB_A07_A32_sys.xml
QB_A07_A32_therm.pdb
run.bat
run.sh
18:56:13 (7796): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:56:13 (7796): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835590} normal block at 0x0000018597CD74C0, 8 bytes long.
 Data: <        > 00 00 CB 97 85 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x0000018599827900, 1080 bytes long.
 Data: <PV      4       > 50 56 00 00 CD CD CD CD 34 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000018597CE1720, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:05:27 (24436): wrapper (7.9.26016): starting
19:05:27 (24436): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
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
03:09:33 (24436): C:/Windows/system32/cmd.exe exited; CPU time 26760.468750
03:09:33 (24436): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 531874406 bytes.
Dumping objects ->
{3850363} normal block at 0x000001AA8FF016B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850352} normal block at 0x000001AA8FF00ED0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850341} normal block at 0x000001AA8FF00E60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850330} normal block at 0x000001AA8FF00F40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850319} normal block at 0x000001AA8FF01170, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850288} normal block at 0x000001AA8FFF4F00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850277} normal block at 0x000001AA8FF10E20, 160 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) : {3850273} normal block at 0x000001AA8E4A74A0, 8 bytes long.
 Data: <  C&#142;&#170;   > 00 00 43 8E AA 01 00 00 
{3849431} normal block at 0x000001AA8FF10640, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848636} normal block at 0x000001AA8E4A7B80, 8 bytes long.
 Data: < *  &#170;   > 10 2A 08 90 AA 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001AA8E4B2530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AA8E49DE90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001AA8E4B3750, 16 bytes long.
 Data: <hGK&#142;&#170;           > 68 47 4B 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AA8E4B3980, 16 bytes long.
 Data: <@GK&#142;&#170;           > 40 47 4B 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AA8E4AE660, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001AA8E4B36B0, 16 bytes long.
 Data: < GK&#142;&#170;           > 18 47 4B 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AA8E4B3890, 16 bytes long.
 Data: <&#240;FK&#142;&#170;           > F0 46 4B 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AA8E4B42E0, 16 bytes long.
 Data: <&#200;FK&#142;&#170;           > C8 46 4B 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AA8E4B4100, 16 bytes long.
 Data: <&#160;FK&#142;&#170;           > A0 46 4B 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AA8E4AD8C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001AA8E4B3840, 16 bytes long.
 Data: <x]I&#142;&#170;           > 78 5D 49 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AA8E4AE2A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001AA8E4B3E30, 16 bytes long.
 Data: <P]I&#142;&#170;           > 50 5D 49 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AA8E4B3610, 16 bytes long.
 Data: <(]I&#142;&#170;           > 28 5D 49 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AA8E4B3570, 16 bytes long.
 Data: < ]I&#142;&#170;           > 00 5D 49 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AA8E4B3ED0, 16 bytes long.
 Data: <&#216;\I&#142;&#170;           > D8 5C 49 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AA8E4B3DE0, 16 bytes long.
 Data: <&#176;\I&#142;&#170;           > B0 5C 49 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AA8E4B4150, 16 bytes long.
 Data: < \I&#142;&#170;           > 88 5C 49 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AA8E4AEBA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001AA8E4B35C0, 16 bytes long.
 Data: <`\I&#142;&#170;           > 60 5C 49 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AA8E495C60, 320 bytes long.
 Data: <&#192;5K&#142;&#170;   &#160;&#235;J&#142;&#170;   > C0 35 4B 8E AA 01 00 00 A0 EB 4A 8E AA 01 00 00 
{272} normal block at 0x000001AA8E4B3F70, 16 bytes long.
 Data: < FK&#142;&#170;           > 80 46 4B 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AA8E4B41A0, 16 bytes long.
 Data: <XFK&#142;&#170;           > 58 46 4B 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AA8E4AE5A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001AA8E4B4240, 16 bytes long.
 Data: <0FK&#142;&#170;           > 30 46 4B 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AA8E4AE480, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001AA8E4B3FC0, 16 bytes long.
 Data: <xEK&#142;&#170;           > 78 45 4B 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AA8E4B37F0, 16 bytes long.
 Data: <PEK&#142;&#170;           > 50 45 4B 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AA8E4B3930, 16 bytes long.
 Data: <(EK&#142;&#170;           > 28 45 4B 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AA8E4B3CF0, 16 bytes long.
 Data: < EK&#142;&#170;           > 00 45 4B 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AA8E4B38E0, 16 bytes long.
 Data: <&#216;DK&#142;&#170;           > D8 44 4B 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AA8E4B40B0, 16 bytes long.
 Data: <&#176;DK&#142;&#170;           > B0 44 4B 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AA8E4B3A70, 16 bytes long.
 Data: < &#218;J&#142;&#170;           > 80 DA 4A 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AA8E4ADA80, 40 bytes long.
 Data: <p:K&#142;&#170;    O&#255; &#170;   > 70 3A 4B 8E AA 01 00 00 00 4F FF 8F AA 01 00 00 
{258} normal block at 0x000001AA8E4B3480, 16 bytes long.
 Data: < DK&#142;&#170;           > 90 44 4B 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AA8E4B41F0, 16 bytes long.
 Data: <hDK&#142;&#170;           > 68 44 4B 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AA8E4AE540, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001AA8E4B3CA0, 16 bytes long.
 Data: <@DK&#142;&#170;           > 40 44 4B 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001AA8E4B4440, 992 bytes long.
 Data: <&#160;<K&#142;&#170;   @&#229;J&#142;&#170;   > A0 3C 4B 8E AA 01 00 00 40 E5 4A 8E AA 01 00 00 
{90} normal block at 0x000001AA8E4AE900, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001AA8E4A7B30, 16 bytes long.
 Data: <&#224;&#215;J&#142;&#170;           > E0 D7 4A 8E AA 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001AA8E4AD7E0, 40 bytes long.
 Data: <0{J&#142;&#170;    &#233;J&#142;&#170;   > 30 7B 4A 8E AA 01 00 00 00 E9 4A 8E AA 01 00 00 
{67} normal block at 0x000001AA8E4A8300, 16 bytes long.
 Data: < &#234;&#229;&#210;&#247;           > 80 EA E5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AA8E4A7810, 16 bytes long.
 Data: <@&#233;&#229;&#210;&#247;           > 40 E9 E5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AA8E4A7770, 16 bytes long.
 Data: <&#248;W&#226;&#210;&#247;           > F8 57 E2 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AA8E4A7BD0, 16 bytes long.
 Data: <&#216;W&#226;&#210;&#247;           > D8 57 E2 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AA8E4A7680, 16 bytes long.
 Data: <P &#226;&#210;&#247;           > 50 04 E2 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AA8E4A8080, 16 bytes long.
 Data: <0 &#226;&#210;&#247;           > 30 04 E2 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AA8E4A8260, 16 bytes long.
 Data: <&#224; &#226;&#210;&#247;           > E0 02 E2 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AA8E4A83A0, 16 bytes long.
 Data: <  &#226;&#210;&#247;           > 10 04 E2 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AA8E4A7590, 16 bytes long.
 Data: <p &#226;&#210;&#247;           > 70 04 E2 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AA8E4A8170, 16 bytes long.
 Data: < &#192;&#224;&#210;&#247;           > 18 C0 E0 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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