Task 38584437

Name PFKFB3_A17_A37_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND5138_0
Workunit 31547999
Created 17 Dec 2025, 16:33:28 UTC
Sent 17 Dec 2025, 16:33:33 UTC
Report deadline 22 Dec 2025, 16:33:33 UTC
Received 18 Dec 2025, 12:57:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619480
Run time 20 hours 15 min 3 sec
CPU time 15 hours 44 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,497.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 762.81 MB
Peak swap size 5.47 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:42:32 (63568): wrapper (7.9.26016): starting
09:42:32 (63568): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A37_0.pdb
QB_A17_A37_0.xml
QB_A17_A37_equil.pdb
QB_A17_A37.inpcrd
QB_A17_A37_input.yaml
QB_A17_A37_mdlambda.pdb
QB_A17_A37_min.pdb
QB_A17_A37_npt.pdb
QB_A17_A37.pdb
QB_A17_A37.prmtop
QB_A17_A37_sys.xml
QB_A17_A37_therm.pdb
run.bat
run.sh
09:42:35 (63568): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:42:35 (63568): 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.
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
05:56:10 (63568): C:/Windows/system32/cmd.exe exited; CPU time 56643.640625
05:56:10 (63568): 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: 1980959633 bytes.
Dumping objects ->
{3835209} normal block at 0x0000017FF9DB0D80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x0000017FF9DB0A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000017FF9DB0E60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835176} normal block at 0x0000017FF9DB0FB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x0000017FF9DB1560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835134} normal block at 0x0000017FF9EA9F10, 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) : {3835121} normal block at 0x0000017FF834B3C0, 8 bytes long.
 Data: <  &#198;&#249;    > 00 00 C6 F9 7F 01 00 00 
{3833961} normal block at 0x0000017FF834B730, 8 bytes long.
 Data: <`k5&#248;    > 60 6B 35 F8 7F 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000017FF8344E70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017FF8342BE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000017FF8357960, 16 bytes long.
 Data: <8&#131;5&#248;            > 38 83 35 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017FF8357280, 16 bytes long.
 Data: < &#131;5&#248;            > 10 83 35 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017FF8353180, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000017FF8357870, 16 bytes long.
 Data: <&#232;&#130;5&#248;            > E8 82 35 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017FF8357A50, 16 bytes long.
 Data: <&#192;&#130;5&#248;            > C0 82 35 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017FF8357910, 16 bytes long.
 Data: < &#130;5&#248;            > 98 82 35 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017FF83571E0, 16 bytes long.
 Data: <p&#130;5&#248;            > 70 82 35 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017FF8350750, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000017FF8357A00, 16 bytes long.
 Data: <x+4&#248;            > 78 2B 34 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017FF8352EE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000017FF8357F50, 16 bytes long.
 Data: <P+4&#248;            > 50 2B 34 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017FF8357C30, 16 bytes long.
 Data: <(+4&#248;            > 28 2B 34 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017FF8357D70, 16 bytes long.
 Data: < +4&#248;            > 00 2B 34 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017FF8357140, 16 bytes long.
 Data: <&#216;*4&#248;            > D8 2A 34 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017FF8357AA0, 16 bytes long.
 Data: <&#176;*4&#248;            > B0 2A 34 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017FF8357F00, 16 bytes long.
 Data: < *4&#248;            > 88 2A 34 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017FF8353900, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000017FF83570F0, 16 bytes long.
 Data: <`*4&#248;            > 60 2A 34 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017FF8342A60, 320 bytes long.
 Data: <&#240;p5&#248;     95&#248;    > F0 70 35 F8 7F 01 00 00 00 39 35 F8 7F 01 00 00 
{276} normal block at 0x0000017FF8357730, 16 bytes long.
 Data: <P&#130;5&#248;            > 50 82 35 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017FF8357D20, 16 bytes long.
 Data: <(&#130;5&#248;            > 28 82 35 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017FF8353240, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000017FF8357E10, 16 bytes long.
 Data: < &#130;5&#248;            > 00 82 35 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017FF8353A20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000017FF83570A0, 16 bytes long.
 Data: <H 5&#248;            > 48 81 35 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017FF8357AF0, 16 bytes long.
 Data: <  5&#248;            > 20 81 35 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017FF83578C0, 16 bytes long.
 Data: <&#248; 5&#248;            > F8 80 35 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017FF8357DC0, 16 bytes long.
 Data: <&#208; 5&#248;            > D0 80 35 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017FF8357640, 16 bytes long.
 Data: <&#168; 5&#248;            > A8 80 35 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017FF8357190, 16 bytes long.
 Data: <  5&#248;            > 80 80 35 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017FF8357BE0, 16 bytes long.
 Data: <@ 5&#248;            > 40 0B 35 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017FF8350B40, 40 bytes long.
 Data: <&#224;{5&#248;     &#159;&#234;&#249;    > E0 7B 35 F8 7F 01 00 00 10 9F EA F9 7F 01 00 00 
{262} normal block at 0x0000017FF83575F0, 16 bytes long.
 Data: <` 5&#248;            > 60 80 35 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017FF8357050, 16 bytes long.
 Data: <8 5&#248;            > 38 80 35 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017FF8352F40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000017FF83573C0, 16 bytes long.
 Data: <  5&#248;            > 10 80 35 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017FF8358010, 992 bytes long.
 Data: <&#192;s5&#248;    @/5&#248;    > C0 73 35 F8 7F 01 00 00 40 2F 35 F8 7F 01 00 00 
{94} normal block at 0x0000017FF8353AE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000017FF834BE10, 16 bytes long.
 Data: < 	5&#248;            > 10 09 35 F8 7F 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000017FF8350910, 40 bytes long.
 Data: < &#190;4&#248;    &#224;:5&#248;    > 10 BE 34 F8 7F 01 00 00 E0 3A 35 F8 7F 01 00 00 
{71} normal block at 0x0000017FF834BDC0, 16 bytes long.
 Data: < &#234;&#151; &#246;           > 80 EA 97 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017FF834B820, 16 bytes long.
 Data: <@&#233;&#151; &#246;           > 40 E9 97 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017FF834B5F0, 16 bytes long.
 Data: <&#248;W&#148; &#246;           > F8 57 94 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017FF834BD70, 16 bytes long.
 Data: <&#216;W&#148; &#246;           > D8 57 94 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017FF834B2D0, 16 bytes long.
 Data: <P &#148; &#246;           > 50 04 94 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017FF834BEB0, 16 bytes long.
 Data: <0 &#148; &#246;           > 30 04 94 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017FF834BC30, 16 bytes long.
 Data: <&#224; &#148; &#246;           > E0 02 94 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017FF834BC80, 16 bytes long.
 Data: <  &#148; &#246;           > 10 04 94 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017FF834BCD0, 16 bytes long.
 Data: <p &#148; &#246;           > 70 04 94 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017FF834B8C0, 16 bytes long.
 Data: < &#192;&#146; &#246;           > 18 C0 92 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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