Task 38584140

Name PFKFB3_A30_A36_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND6618_2
Workunit 31547253
Created 16 Dec 2025, 14:14:47 UTC
Sent 16 Dec 2025, 14:14:53 UTC
Report deadline 21 Dec 2025, 14:14:53 UTC
Received 17 Dec 2025, 20:41:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 352477
Run time 14 hours 36 min 18 sec
CPU time 14 hours 1 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,856.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.91 MB
Peak swap size 3.79 GB
Peak disk usage 4.20 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:21:18 (40496): wrapper (7.9.26016): starting
17:21:18 (40496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A36_0.pdb
QB_A30_A36_0.xml
QB_A30_A36_equil.pdb
QB_A30_A36.inpcrd
QB_A30_A36_input.yaml
QB_A30_A36_mdlambda.pdb
QB_A30_A36_min.pdb
QB_A30_A36_npt.pdb
QB_A30_A36.pdb
QB_A30_A36.prmtop
QB_A30_A36_sys.xml
QB_A30_A36_therm.pdb
run.bat
run.sh
17:21:28 (40496): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:21:28 (40496): 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 'E:\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 'E:\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
07:54:57 (40496): C:/Windows/system32/cmd.exe exited; CPU time 50492.546875
07:54:57 (40496): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 1387781943 bytes.
Dumping objects ->
{3835483} normal block at 0x000000000239D5F0, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835472} normal block at 0x000000000239D6D0, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x000000000239DB30, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835450} normal block at 0x000000000239DC10, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835439} normal block at 0x000000000239D4A0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835408} normal block at 0x0000000000605F60, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835397} normal block at 0x000000000066E5A0, 141 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) : {3835394} normal block at 0x0000000000600780, 8 bytes long.
 Data: <  }     > 00 00 7D 00 00 00 00 00 
{3834724} normal block at 0x000000000066E9B0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834075} normal block at 0x0000000000600410, 8 bytes long.
 Data: < &#176;l     > 10 B0 6C 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {369} normal block at 0x00000000005F14E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{354} normal block at 0x0000000000608660, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{353} normal block at 0x000000000060A050, 16 bytes long.
 Data: < O`             > 88 4F 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{352} normal block at 0x000000000060AAA0, 16 bytes long.
 Data: <`O`             > 60 4F 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{351} normal block at 0x000000000060B800, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{350} normal block at 0x000000000060AAF0, 16 bytes long.
 Data: <8O`             > 38 4F 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{349} normal block at 0x000000000060A7D0, 16 bytes long.
 Data: < O`             > 10 4F 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{348} normal block at 0x000000000060A550, 16 bytes long.
 Data: <&#232;N`             > E8 4E 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{347} normal block at 0x000000000060A6E0, 16 bytes long.
 Data: <&#192;N`             > C0 4E 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{346} normal block at 0x0000000000601D40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{345} normal block at 0x000000000060AB90, 16 bytes long.
 Data: <&#248;&#181;_             > F8 B5 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{344} normal block at 0x000000000060B860, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{343} normal block at 0x000000000060A960, 16 bytes long.
 Data: <&#208;&#181;_             > D0 B5 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{341} normal block at 0x000000000060A780, 16 bytes long.
 Data: <&#168;&#181;_             > A8 B5 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{340} normal block at 0x000000000060A4B0, 16 bytes long.
 Data: <&#128;&#181;_             > 80 B5 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{339} normal block at 0x000000000060A280, 16 bytes long.
 Data: <X&#181;_             > 58 B5 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{338} normal block at 0x000000000060AEB0, 16 bytes long.
 Data: <0&#181;_             > 30 B5 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{337} normal block at 0x000000000060AA50, 16 bytes long.
 Data: < &#181;_             > 08 B5 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{336} normal block at 0x00000000005FECB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{335} normal block at 0x000000000060A690, 16 bytes long.
 Data: <&#224;&#180;_             > E0 B4 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{334} normal block at 0x00000000005FB4E0, 320 bytes long.
 Data: <&#144;&#166;`     &#176;&#236;_     > 90 A6 60 00 00 00 00 00 B0 EC 5F 00 00 00 00 00 
{333} normal block at 0x000000000060A500, 16 bytes long.
 Data: <&#160;N`             > A0 4E 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{332} normal block at 0x000000000060AA00, 16 bytes long.
 Data: <xN`             > 78 4E 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{331} normal block at 0x00000000005FE530, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{330} normal block at 0x000000000060A3C0, 16 bytes long.
 Data: <PN`             > 50 4E 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{329} normal block at 0x00000000005FE110, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{328} normal block at 0x000000000060AE60, 16 bytes long.
 Data: < M`             > 98 4D 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{327} normal block at 0x000000000060A460, 16 bytes long.
 Data: <pM`             > 70 4D 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{326} normal block at 0x0000000000600320, 16 bytes long.
 Data: <HM`             > 48 4D 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{325} normal block at 0x0000000000601270, 16 bytes long.
 Data: < M`             > 20 4D 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{324} normal block at 0x00000000006005F0, 16 bytes long.
 Data: <&#248;L`             > F8 4C 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{323} normal block at 0x00000000006005A0, 16 bytes long.
 Data: <&#208;L`             > D0 4C 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{321} normal block at 0x0000000000601220, 16 bytes long.
 Data: <  `             > 20 1E 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{320} normal block at 0x0000000000601E20, 40 bytes long.
 Data: <  `     `_`     > 20 12 60 00 00 00 00 00 60 5F 60 00 00 00 00 00 
{319} normal block at 0x00000000006011D0, 16 bytes long.
 Data: <&#176;L`             > B0 4C 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{318} normal block at 0x0000000000601180, 16 bytes long.
 Data: < L`             > 88 4C 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{317} normal block at 0x00000000005FE890, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{316} normal block at 0x0000000000601090, 16 bytes long.
 Data: <`L`             > 60 4C 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{315} normal block at 0x0000000000604C60, 992 bytes long.
 Data: <&#144; `     &#144;&#232;_     > 90 10 60 00 00 00 00 00 90 E8 5F 00 00 00 00 00 
{151} normal block at 0x00000000005FE350, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{150} normal block at 0x0000000000600B90, 16 bytes long.
 Data: <&#208; `             > D0 1C 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{149} normal block at 0x0000000000601CD0, 40 bytes long.
 Data: <&#144; `     P&#227;_     > 90 0B 60 00 00 00 00 00 50 E3 5F 00 00 00 00 00 
{128} normal block at 0x00000000006004B0, 16 bytes long.
 Data: <&#128;&#234;&#227;$&#246;           > 80 EA E3 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{127} normal block at 0x0000000000600A50, 16 bytes long.
 Data: <@&#233;&#227;$&#246;           > 40 E9 E3 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{126} normal block at 0x0000000000600F50, 16 bytes long.
 Data: <&#248;W&#224;$&#246;           > F8 57 E0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{125} normal block at 0x0000000000600DC0, 16 bytes long.
 Data: <&#216;W&#224;$&#246;           > D8 57 E0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{124} normal block at 0x0000000000600460, 16 bytes long.
 Data: <P &#224;$&#246;           > 50 04 E0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{123} normal block at 0x0000000000600690, 16 bytes long.
 Data: <0 &#224;$&#246;           > 30 04 E0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{122} normal block at 0x00000000006008C0, 16 bytes long.
 Data: <&#224; &#224;$&#246;           > E0 02 E0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{121} normal block at 0x0000000000601130, 16 bytes long.
 Data: <  &#224;$&#246;           > 10 04 E0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{120} normal block at 0x0000000000600AF0, 16 bytes long.
 Data: <p &#224;$&#246;           > 70 04 E0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{119} normal block at 0x00000000006007D0, 16 bytes long.
 Data: < &#192;&#222;$&#246;           > 18 C0 DE 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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