Task 38583098

Name PFKFB3_A01_A03_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND2619_0
Workunit 31547294
Created 13 Dec 2025, 19:14:40 UTC
Sent 13 Dec 2025, 19:14:43 UTC
Report deadline 18 Dec 2025, 19:14:43 UTC
Received 14 Dec 2025, 12:45:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648092
Run time 5 hours 8 min 32 sec
CPU time 5 hours 8 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,706.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 795.69 MB
Peak swap size 13.11 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:15:30 (6520): wrapper (7.9.26016): starting
23:15:30 (6520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A03_0.pdb
QB_A01_A03_0.xml
QB_A01_A03_equil.pdb
QB_A01_A03.inpcrd
QB_A01_A03_input.yaml
QB_A01_A03_mdlambda.pdb
QB_A01_A03_min.pdb
QB_A01_A03_npt.pdb
QB_A01_A03.pdb
QB_A01_A03.prmtop
QB_A01_A03_sys.xml
QB_A01_A03_therm.pdb
run.bat
run.sh
23:15:32 (6520): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:15:32 (6520): 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\3\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\3\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
04:23:12 (6520): C:/Windows/system32/cmd.exe exited; CPU time 18491.671875
04:23:12 (6520): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 298735285 bytes.
Dumping objects ->
{3835566} normal block at 0x000001A33C023950, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000001A33C023870, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000001A33C023DB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x000001A33C023E90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x000001A33C023E20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x000001A33DE77BB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000001A33C024160, 235 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) : {3835477} normal block at 0x000001A33C01D1A0, 8 bytes long.
 Data: <  R<&#163;   > 00 00 52 3C A3 01 00 00 
{3834701} normal block at 0x000001A33C024290, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001A33C01D290, 8 bytes long.
 Data: < 3&#237;=&#163;   > 80 33 ED 3D A3 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001A33C010E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A33C011520, 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 0x000001A33C024A70, 16 bytes long.
 Data: <X\ <&#163;           > 58 5C 02 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A33C0247A0, 16 bytes long.
 Data: <0\ <&#163;           > 30 5C 02 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A33C021010, 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 0x000001A33C024E30, 16 bytes long.
 Data: < \ <&#163;           > 08 5C 02 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A33C024980, 16 bytes long.
 Data: <&#224;[ <&#163;           > E0 5B 02 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A33C0245C0, 16 bytes long.
 Data: <&#184;[ <&#163;           > B8 5B 02 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A33C024E80, 16 bytes long.
 Data: < [ <&#163;           > 90 5B 02 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A33C00EA90, 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 0x000001A33C024700, 16 bytes long.
 Data: <(&#234; <&#163;           > 28 EA 00 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A33C020FB0, 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 0x000001A33C0253D0, 16 bytes long.
 Data: < &#234; <&#163;           > 00 EA 00 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A33C0248E0, 16 bytes long.
 Data: <&#216;&#233; <&#163;           > D8 E9 00 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A33C025100, 16 bytes long.
 Data: <&#176;&#233; <&#163;           > B0 E9 00 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A33C024CF0, 16 bytes long.
 Data: < &#233; <&#163;           > 88 E9 00 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A33C025290, 16 bytes long.
 Data: <`&#233; <&#163;           > 60 E9 00 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A33C025240, 16 bytes long.
 Data: <8&#233; <&#163;           > 38 E9 00 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A33C020290, 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 0x000001A33C0251F0, 16 bytes long.
 Data: < &#233; <&#163;           > 10 E9 00 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A33C00E910, 320 bytes long.
 Data: <&#240;Q <&#163;      <&#163;   > F0 51 02 3C A3 01 00 00 90 02 02 3C A3 01 00 00 
{272} normal block at 0x000001A33C024BB0, 16 bytes long.
 Data: <p[ <&#163;           > 70 5B 02 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A33C024930, 16 bytes long.
 Data: <H[ <&#163;           > 48 5B 02 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A33C020830, 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 0x000001A33C024DE0, 16 bytes long.
 Data: < [ <&#163;           > 20 5B 02 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A33C020DD0, 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 0x000001A33C025380, 16 bytes long.
 Data: <hZ <&#163;           > 68 5A 02 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A33C024660, 16 bytes long.
 Data: <@Z <&#163;           > 40 5A 02 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A33C024890, 16 bytes long.
 Data: < Z <&#163;           > 18 5A 02 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A33C0246B0, 16 bytes long.
 Data: <&#240;Y <&#163;           > F0 59 02 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A33C025420, 16 bytes long.
 Data: <&#200;Y <&#163;           > C8 59 02 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A33C0250B0, 16 bytes long.
 Data: <&#160;Y <&#163;           > A0 59 02 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A33C024570, 16 bytes long.
 Data: <0&#189; <&#163;           > 30 BD 00 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A33C00BD30, 40 bytes long.
 Data: <pE <&#163;   &#176;{&#231;=&#163;   > 70 45 02 3C A3 01 00 00 B0 7B E7 3D A3 01 00 00 
{258} normal block at 0x000001A33C025060, 16 bytes long.
 Data: < Y <&#163;           > 80 59 02 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A33C024610, 16 bytes long.
 Data: <XY <&#163;           > 58 59 02 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A33C020E90, 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 0x000001A33C024D90, 16 bytes long.
 Data: <0Y <&#163;           > 30 59 02 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A33C025930, 992 bytes long.
 Data: < M <&#163;      <&#163;   > 90 4D 02 3C A3 01 00 00 90 0E 02 3C A3 01 00 00 
{90} normal block at 0x000001A33C020590, 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 0x000001A33C01CFC0, 16 bytes long.
 Data: <&#160;&#137; <&#163;           > A0 89 00 3C A3 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001A33C0089A0, 40 bytes long.
 Data: <&#192;&#207; <&#163;      <&#163;   > C0 CF 01 3C A3 01 00 00 90 05 02 3C A3 01 00 00 
{67} normal block at 0x000001A33C01D880, 16 bytes long.
 Data: < &#234;}6&#247;           > 80 EA 7D 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A33C01CF70, 16 bytes long.
 Data: <@&#233;}6&#247;           > 40 E9 7D 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A33C01CF20, 16 bytes long.
 Data: <&#248;Wz6&#247;           > F8 57 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A33C01CE80, 16 bytes long.
 Data: <&#216;Wz6&#247;           > D8 57 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A33C01CDE0, 16 bytes long.
 Data: <P z6&#247;           > 50 04 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A33C01D830, 16 bytes long.
 Data: <0 z6&#247;           > 30 04 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A33C01D380, 16 bytes long.
 Data: <&#224; z6&#247;           > E0 02 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A33C01CE30, 16 bytes long.
 Data: <  z6&#247;           > 10 04 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A33C01D330, 16 bytes long.
 Data: <p z6&#247;           > 70 04 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A33C01D510, 16 bytes long.
 Data: < &#192;x6&#247;           > 18 C0 78 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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