Task 38583110

Name PFKFB3_A09_A37_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND3743_0
Workunit 31547303
Created 13 Dec 2025, 19:41:21 UTC
Sent 13 Dec 2025, 19:41:22 UTC
Report deadline 18 Dec 2025, 19:41:22 UTC
Received 14 Dec 2025, 4:40:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628466
Run time 8 hours 50 min 25 sec
CPU time 7 hours 52 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 49,331.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 781.50 MB
Peak swap size 7.12 GB
Peak disk usage 4.28 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:49:11 (14408): wrapper (7.9.26016): starting
11:49:11 (14408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A37_0.pdb
QB_A09_A37_0.xml
QB_A09_A37_equil.pdb
QB_A09_A37.inpcrd
QB_A09_A37_input.yaml
QB_A09_A37_mdlambda.pdb
QB_A09_A37_min.pdb
QB_A09_A37_npt.pdb
QB_A09_A37.pdb
QB_A09_A37.prmtop
QB_A09_A37_sys.xml
QB_A09_A37_therm.pdb
run.bat
run.sh
11:49:14 (14408): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:49:14 (14408): 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\2\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\2\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
20:38:57 (14408): C:/Windows/system32/cmd.exe exited; CPU time 28376.015625
20:38:57 (14408): 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: 446474319 bytes.
Dumping objects ->
{3835576} normal block at 0x000001E61EE94950, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x000001E61EE94870, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x000001E61EE94BF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835543} normal block at 0x000001E61EE948E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000001E61EE94790, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835501} normal block at 0x000001E620B87CC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835490} normal block at 0x000001E620C13740, 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) : {3835487} normal block at 0x000001E61EE8DE90, 8 bytes long.
 Data: <  - &#230;   > 00 00 2D 1F E6 01 00 00 
{3834706} normal block at 0x000001E620A9ED40, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001E61EE8D990, 8 bytes long.
 Data: < &#213;&#231; &#230;   > 00 D5 E7 1E E6 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001E61EE808F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E61EE81950, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001E61EE95700, 16 bytes long.
 Data: <8e&#233; &#230;           > 38 65 E9 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E61EE95A20, 16 bytes long.
 Data: < e&#233; &#230;           > 10 65 E9 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E61EE91560, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001E61EE956B0, 16 bytes long.
 Data: <&#232;d&#233; &#230;           > E8 64 E9 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E61EE96060, 16 bytes long.
 Data: <&#192;d&#233; &#230;           > C0 64 E9 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E61EE96010, 16 bytes long.
 Data: < d&#233; &#230;           > 98 64 E9 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E61EE95340, 16 bytes long.
 Data: <pd&#233; &#230;           > 70 64 E9 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E61EE946B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001E61EE95930, 16 bytes long.
 Data: <&#184;&#178;&#231; &#230;           > B8 B2 E7 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E61EE90720, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001E61EE95ED0, 16 bytes long.
 Data: < &#178;&#231; &#230;           > 90 B2 E7 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E61EE95890, 16 bytes long.
 Data: <h&#178;&#231; &#230;           > 68 B2 E7 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E61EE95D90, 16 bytes long.
 Data: <@&#178;&#231; &#230;           > 40 B2 E7 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E61EE95D40, 16 bytes long.
 Data: < &#178;&#231; &#230;           > 18 B2 E7 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E61EE959D0, 16 bytes long.
 Data: <&#240;&#177;&#231; &#230;           > F0 B1 E7 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E61EE95840, 16 bytes long.
 Data: <&#200;&#177;&#231; &#230;           > C8 B1 E7 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E61EE907E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001E61EE95C50, 16 bytes long.
 Data: <&#160;&#177;&#231; &#230;           > A0 B1 E7 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E61EE7B1A0, 320 bytes long.
 Data: <P\&#233; &#230;   &#224; &#233; &#230;   > 50 5C E9 1E E6 01 00 00 E0 07 E9 1E E6 01 00 00 
{273} normal block at 0x000001E61EE958E0, 16 bytes long.
 Data: <Pd&#233; &#230;           > 50 64 E9 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E61EE95A70, 16 bytes long.
 Data: <(d&#233; &#230;           > 28 64 E9 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E61EE90A20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001E61EE952A0, 16 bytes long.
 Data: < d&#233; &#230;           > 00 64 E9 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E61EE909C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001E61EE95FC0, 16 bytes long.
 Data: <Hc&#233; &#230;           > 48 63 E9 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E61EE96100, 16 bytes long.
 Data: < c&#233; &#230;           > 20 63 E9 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E61EE95CA0, 16 bytes long.
 Data: <&#248;b&#233; &#230;           > F8 62 E9 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E61EE95B60, 16 bytes long.
 Data: <&#208;b&#233; &#230;           > D0 62 E9 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E61EE95F70, 16 bytes long.
 Data: <&#168;b&#233; &#230;           > A8 62 E9 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E61EE95F20, 16 bytes long.
 Data: < b&#233; &#230;           > 80 62 E9 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E61EE95610, 16 bytes long.
 Data: <&#192;I&#233; &#230;           > C0 49 E9 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E61EE949C0, 40 bytes long.
 Data: < V&#233; &#230;   &#192;|&#184; &#230;   > 10 56 E9 1E E6 01 00 00 C0 7C B8 20 E6 01 00 00 
{259} normal block at 0x000001E61EE957F0, 16 bytes long.
 Data: <`b&#233; &#230;           > 60 62 E9 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E61EE95C00, 16 bytes long.
 Data: <8b&#233; &#230;           > 38 62 E9 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E61EE914A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001E61EE95390, 16 bytes long.
 Data: < b&#233; &#230;           > 10 62 E9 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E61EE96210, 992 bytes long.
 Data: < S&#233; &#230;   &#160; &#233; &#230;   > 90 53 E9 1E E6 01 00 00 A0 14 E9 1E E6 01 00 00 
{91} normal block at 0x000001E61EE91200, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001E61EE8D300, 16 bytes long.
 Data: < &#196;&#231; &#230;           > 00 C4 E7 1E E6 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001E61EE7C400, 40 bytes long.
 Data: < &#211;&#232; &#230;     &#233; &#230;   > 00 D3 E8 1E E6 01 00 00 00 12 E9 1E E6 01 00 00 
{68} normal block at 0x000001E61EE8D350, 16 bytes long.
 Data: < &#234;aw&#246;           > 80 EA 61 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E61EE8D170, 16 bytes long.
 Data: <@&#233;aw&#246;           > 40 E9 61 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E61EE8DDA0, 16 bytes long.
 Data: <&#248;W^w&#246;           > F8 57 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E61EE8D490, 16 bytes long.
 Data: <&#216;W^w&#246;           > D8 57 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E61EE8DA80, 16 bytes long.
 Data: <P ^w&#246;           > 50 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E61EE8D6C0, 16 bytes long.
 Data: <0 ^w&#246;           > 30 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E61EE8D8F0, 16 bytes long.
 Data: <&#224; ^w&#246;           > E0 02 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E61EE8D2B0, 16 bytes long.
 Data: <  ^w&#246;           > 10 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E61EE8D8A0, 16 bytes long.
 Data: <p ^w&#246;           > 70 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E61EE8D940, 16 bytes long.
 Data: < &#192;\w&#246;           > 18 C0 5C 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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