Task 38584850

Name PFKFB3_A12_A14_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND5975_1
Workunit 31546719
Created 18 Dec 2025, 3:46:24 UTC
Sent 18 Dec 2025, 3:46:28 UTC
Report deadline 23 Dec 2025, 3:46:28 UTC
Received 18 Dec 2025, 19:07:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646901
Run time 11 hours 32 min 39 sec
CPU time 11 hours 32 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,619.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 832.48 MB
Peak swap size 13.04 GB
Peak disk usage 3.94 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:41:05 (20036): wrapper (7.9.26016): starting
02:41:05 (20036): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A14_0.pdb
QB_A12_A14_0.xml
QB_A12_A14_equil.pdb
QB_A12_A14.inpcrd
QB_A12_A14_input.yaml
QB_A12_A14_mdlambda.pdb
QB_A12_A14_min.pdb
QB_A12_A14_npt.pdb
QB_A12_A14.pdb
QB_A12_A14.prmtop
QB_A12_A14_sys.xml
QB_A12_A14_therm.pdb
run.bat
run.sh
02:41:10 (20036): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:41:10 (20036): 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\4\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\4\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
14:05:08 (20036): C:/Windows/system32/cmd.exe exited; CPU time 41559.203125
14:05:08 (20036): 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: 783392877 bytes.
Dumping objects ->
{3835433} normal block at 0x00000120051236A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835422} normal block at 0x0000012003434A90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835411} normal block at 0x00000120034345C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835400} normal block at 0x0000012003434C50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835389} normal block at 0x0000012003434A20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835358} normal block at 0x0000012005097E00, 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) : {3835345} normal block at 0x000001200342D650, 8 bytes long.
 Data: <        > 00 00 80 03 20 01 00 00 
{3833951} normal block at 0x000001200342D600, 8 bytes long.
 Data: <&#160;?      > A0 3F 0F 05 20 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000120034208A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012003421E10, 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 0x0000012003435C50, 16 bytes long.
 Data: <&#248;eC             > F8 65 43 03 20 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012003436060, 16 bytes long.
 Data: <&#208;eC             > D0 65 43 03 20 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000120034311B0, 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 0x00000120034352F0, 16 bytes long.
 Data: <&#168;eC             > A8 65 43 03 20 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012003435750, 16 bytes long.
 Data: < eC             > 80 65 43 03 20 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000012003435B10, 16 bytes long.
 Data: <XeC             > 58 65 43 03 20 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012003435F70, 16 bytes long.
 Data: <0eC             > 30 65 43 03 20 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000012003434940, 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 0x0000012003435B60, 16 bytes long.
 Data: <h&#178;A             > 68 B2 41 03 20 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012003430970, 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 0x0000012003435200, 16 bytes long.
 Data: <@&#178;A             > 40 B2 41 03 20 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012003435F20, 16 bytes long.
 Data: < &#178;A             > 18 B2 41 03 20 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012003435AC0, 16 bytes long.
 Data: <&#240;&#177;A             > F0 B1 41 03 20 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012003435A70, 16 bytes long.
 Data: <&#200;&#177;A             > C8 B1 41 03 20 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000012003435E80, 16 bytes long.
 Data: <&#160;&#177;A             > A0 B1 41 03 20 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012003435C00, 16 bytes long.
 Data: <x&#177;A             > 78 B1 41 03 20 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000012003430A30, 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 0x0000012003435570, 16 bytes long.
 Data: <P&#177;A             > 50 B1 41 03 20 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001200341B150, 320 bytes long.
 Data: <pUC     0 C     > 70 55 43 03 20 01 00 00 30 0A 43 03 20 01 00 00 
{271} normal block at 0x00000120034353E0, 16 bytes long.
 Data: < eC             > 10 65 43 03 20 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012003435ED0, 16 bytes long.
 Data: <&#232;dC             > E8 64 43 03 20 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000120034310F0, 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 0x0000012003435520, 16 bytes long.
 Data: <&#192;dC             > C0 64 43 03 20 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012003430EB0, 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 0x0000012003435A20, 16 bytes long.
 Data: < dC             > 08 64 43 03 20 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012003435D90, 16 bytes long.
 Data: <&#224;cC             > E0 63 43 03 20 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012003435890, 16 bytes long.
 Data: <&#184;cC             > B8 63 43 03 20 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000120034351B0, 16 bytes long.
 Data: < cC             > 90 63 43 03 20 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000120034354D0, 16 bytes long.
 Data: <hcC             > 68 63 43 03 20 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000012003435D40, 16 bytes long.
 Data: <@cC             > 40 63 43 03 20 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012003435390, 16 bytes long.
 Data: <&#208;HC             > D0 48 43 03 20 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000120034348D0, 40 bytes long.
 Data: < SC      ~	     > 90 53 43 03 20 01 00 00 00 7E 09 05 20 01 00 00 
{257} normal block at 0x0000012003435160, 16 bytes long.
 Data: < cC             > 20 63 43 03 20 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000120034356B0, 16 bytes long.
 Data: <&#248;bC             > F8 62 43 03 20 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000012003430CD0, 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 0x0000012003435E30, 16 bytes long.
 Data: <&#208;bC             > D0 62 43 03 20 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000120034362D0, 992 bytes long.
 Data: <0^C     &#208; C     > 30 5E 43 03 20 01 00 00 D0 0C 43 03 20 01 00 00 
{89} normal block at 0x0000012003430D90, 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 0x000001200342D5B0, 16 bytes long.
 Data: <@ B             > 40 05 42 03 20 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000012003420540, 40 bytes long.
 Data: <&#176;&#213;B       C     > B0 D5 42 03 20 01 00 00 90 0D 43 03 20 01 00 00 
{66} normal block at 0x000001200342D290, 16 bytes long.
 Data: < &#234; &#227;&#247;           > 80 EA 88 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001200342D060, 16 bytes long.
 Data: <@&#233; &#227;&#247;           > 40 E9 88 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001200342D240, 16 bytes long.
 Data: <&#248;W&#133;&#227;&#247;           > F8 57 85 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001200342D560, 16 bytes long.
 Data: <&#216;W&#133;&#227;&#247;           > D8 57 85 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001200342D510, 16 bytes long.
 Data: <P &#133;&#227;&#247;           > 50 04 85 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001200342DA60, 16 bytes long.
 Data: <0 &#133;&#227;&#247;           > 30 04 85 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001200342CDE0, 16 bytes long.
 Data: <&#224; &#133;&#227;&#247;           > E0 02 85 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001200342CF20, 16 bytes long.
 Data: <  &#133;&#227;&#247;           > 10 04 85 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001200342DA10, 16 bytes long.
 Data: <p &#133;&#227;&#247;           > 70 04 85 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001200342D9C0, 16 bytes long.
 Data: < &#192;&#131;&#227;&#247;           > 18 C0 83 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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