Task 38583586

Name PFKFB3_A04_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND6648_0
Workunit 31547682
Created 14 Dec 2025, 9:38:48 UTC
Sent 14 Dec 2025, 9:38:51 UTC
Report deadline 19 Dec 2025, 9:38:51 UTC
Received 14 Dec 2025, 21:06:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628466
Run time 9 hours 18 min 11 sec
CPU time 8 hours 40 min 29 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 776.34 MB
Peak swap size 7.12 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:41:04 (3092): wrapper (7.9.26016): starting
03:41:04 (3092): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A37_0.pdb
QB_A04_A37_0.xml
QB_A04_A37_equil.pdb
QB_A04_A37.inpcrd
QB_A04_A37_input.yaml
QB_A04_A37_mdlambda.pdb
QB_A04_A37_min.pdb
QB_A04_A37_npt.pdb
QB_A04_A37.pdb
QB_A04_A37.prmtop
QB_A04_A37_sys.xml
QB_A04_A37_therm.pdb
run.bat
run.sh
03:41:08 (3092): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:41:08 (3092): 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\1\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\1\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
13:04:15 (3092): C:/Windows/system32/cmd.exe exited; CPU time 31229.531250
13:04:15 (3092): 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: 476169053 bytes.
Dumping objects ->
{3835576} normal block at 0x00000260D1FA48E0, 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 0x00000260D1FA4C60, 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 0x00000260D1FA4800, 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 0x00000260D1FA4640, 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 0x00000260D1FA4D40, 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 0x00000260D3D56270, 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 0x00000260D3D0C980, 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 0x00000260D1F9D350, 8 bytes long.
 Data: <  >&#210;`   > 00 00 3E D2 60 02 00 00 
{3834706} normal block at 0x00000260D3B6EE80, 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 0x00000260D1F9DB70, 8 bytes long.
 Data: <0&#192;&#252;&#209;`   > 30 C0 FC D1 60 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000260D1F907B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000260D1F921C0, 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 0x00000260D1FA5F70, 16 bytes long.
 Data: <8e&#250;&#209;`           > 38 65 FA D1 60 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000260D1FA54D0, 16 bytes long.
 Data: < e&#250;&#209;`           > 10 65 FA D1 60 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000260D1FA0D80, 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 0x00000260D1FA5390, 16 bytes long.
 Data: <&#232;d&#250;&#209;`           > E8 64 FA D1 60 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000260D1FA56B0, 16 bytes long.
 Data: <&#192;d&#250;&#209;`           > C0 64 FA D1 60 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000260D1FA5480, 16 bytes long.
 Data: < d&#250;&#209;`           > 98 64 FA D1 60 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000260D1FA5840, 16 bytes long.
 Data: <pd&#250;&#209;`           > 70 64 FA D1 60 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000260D1FA46B0, 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 0x00000260D1FA57F0, 16 bytes long.
 Data: <&#216;&#190;&#248;&#209;`           > D8 BE F8 D1 60 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000260D1FA0960, 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 0x00000260D1FA5250, 16 bytes long.
 Data: <&#176;&#190;&#248;&#209;`           > B0 BE F8 D1 60 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000260D1FA52A0, 16 bytes long.
 Data: < &#190;&#248;&#209;`           > 88 BE F8 D1 60 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000260D1FA5750, 16 bytes long.
 Data: <`&#190;&#248;&#209;`           > 60 BE F8 D1 60 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000260D1FA6100, 16 bytes long.
 Data: <8&#190;&#248;&#209;`           > 38 BE F8 D1 60 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000260D1FA5C50, 16 bytes long.
 Data: < &#190;&#248;&#209;`           > 10 BE F8 D1 60 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000260D1FA6060, 16 bytes long.
 Data: <&#232;&#189;&#248;&#209;`           > E8 BD F8 D1 60 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000260D1FA1260, 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 0x00000260D1FA5BB0, 16 bytes long.
 Data: <&#192;&#189;&#248;&#209;`           > C0 BD F8 D1 60 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000260D1F8BDC0, 320 bytes long.
 Data: <&#176;[&#250;&#209;`   ` &#250;&#209;`   > B0 5B FA D1 60 02 00 00 60 12 FA D1 60 02 00 00 
{273} normal block at 0x00000260D1FA5B60, 16 bytes long.
 Data: <Pd&#250;&#209;`           > 50 64 FA D1 60 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000260D1FA6010, 16 bytes long.
 Data: <(d&#250;&#209;`           > 28 64 FA D1 60 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000260D1FA11A0, 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 0x00000260D1FA5F20, 16 bytes long.
 Data: < d&#250;&#209;`           > 00 64 FA D1 60 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000260D1FA1020, 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 0x00000260D1FA5B10, 16 bytes long.
 Data: <Hc&#250;&#209;`           > 48 63 FA D1 60 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000260D1FA5FC0, 16 bytes long.
 Data: < c&#250;&#209;`           > 20 63 FA D1 60 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000260D1FA5C00, 16 bytes long.
 Data: <&#248;b&#250;&#209;`           > F8 62 FA D1 60 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000260D1FA5D90, 16 bytes long.
 Data: <&#208;b&#250;&#209;`           > D0 62 FA D1 60 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000260D1FA5AC0, 16 bytes long.
 Data: <&#168;b&#250;&#209;`           > A8 62 FA D1 60 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000260D1FA5E30, 16 bytes long.
 Data: < b&#250;&#209;`           > 80 62 FA D1 60 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000260D1FA5A70, 16 bytes long.
 Data: < K&#250;&#209;`           > 80 4B FA D1 60 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000260D1FA4B80, 40 bytes long.
 Data: <pZ&#250;&#209;`   pb&#213;&#211;`   > 70 5A FA D1 60 02 00 00 70 62 D5 D3 60 02 00 00 
{259} normal block at 0x00000260D1FA5A20, 16 bytes long.
 Data: <`b&#250;&#209;`           > 60 62 FA D1 60 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000260D1FA5DE0, 16 bytes long.
 Data: <8b&#250;&#209;`           > 38 62 FA D1 60 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000260D1FA13E0, 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 0x00000260D1FA61A0, 16 bytes long.
 Data: < b&#250;&#209;`           > 10 62 FA D1 60 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000260D1FA6210, 992 bytes long.
 Data: <&#160;a&#250;&#209;`   &#224; &#250;&#209;`   > A0 61 FA D1 60 02 00 00 E0 13 FA D1 60 02 00 00 
{91} normal block at 0x00000260D1FA0AE0, 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 0x00000260D1F9D8A0, 16 bytes long.
 Data: <@&#218;&#248;&#209;`           > 40 DA F8 D1 60 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000260D1F8DA40, 40 bytes long.
 Data: <&#160;&#216;&#249;&#209;`   &#224; &#250;&#209;`   > A0 D8 F9 D1 60 02 00 00 E0 0A FA D1 60 02 00 00 
{68} normal block at 0x00000260D1F9D800, 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 0x00000260D1F9D7B0, 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 0x00000260D1F9DB20, 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 0x00000260D1F9DA30, 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 0x00000260D1F9DAD0, 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 0x00000260D1F9D030, 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 0x00000260D1F9D9E0, 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 0x00000260D1F9DE40, 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 0x00000260D1F9D710, 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 0x00000260D1F9D1C0, 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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