Task 38585104

Name PFKFB3_A28_A07_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND4323_0
Workunit 31548537
Created 18 Dec 2025, 20:41:57 UTC
Sent 18 Dec 2025, 20:42:04 UTC
Report deadline 23 Dec 2025, 20:42:04 UTC
Received 19 Dec 2025, 7:36:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610527
Run time 10 hours 30 min 41 sec
CPU time 10 hours 7 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,745.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 770.86 MB
Peak swap size 8.50 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:44:59 (19560): wrapper (7.9.26016): starting
14:44:59 (19560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A07_0.pdb
QB_A28_A07_0.xml
QB_A28_A07_equil.pdb
QB_A28_A07.inpcrd
QB_A28_A07_input.yaml
QB_A28_A07_mdlambda.pdb
QB_A28_A07_min.pdb
QB_A28_A07_npt.pdb
QB_A28_A07.pdb
QB_A28_A07.prmtop
QB_A28_A07_sys.xml
QB_A28_A07_therm.pdb
run.bat
run.sh
14:45:02 (19560): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:45:02 (19560): 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\6\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\6\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
01:14:22 (19560): C:/Windows/system32/cmd.exe exited; CPU time 36455.703125
01:14:22 (19560): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 663587771 bytes.
Dumping objects ->
{3835261} normal block at 0x000002361C430570, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x000002361C430500, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000002361C430880, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835228} normal block at 0x000002361C430810, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000002361C4308F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835186} normal block at 0x000002361E0EAA40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000002361C420880, 255 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) : {3835172} normal block at 0x000002361C42D430, 8 bytes long.
 Data: <  &#234; 6   > 00 00 EA 1D 36 02 00 00 
{3834570} normal block at 0x000002361C420740, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002361C42D3E0, 8 bytes long.
 Data: <P&#217;A 6   > 50 D9 41 1C 36 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002361C420B00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002361C422230, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002361C435C60, 16 bytes long.
 Data: < fC 6           > 88 66 43 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002361C435B20, 16 bytes long.
 Data: <`fC 6           > 60 66 43 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002361C430AB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002361C435F80, 16 bytes long.
 Data: <8fC 6           > 38 66 43 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002361C4358A0, 16 bytes long.
 Data: < fC 6           > 10 66 43 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002361C435EE0, 16 bytes long.
 Data: <&#232;eC 6           > E8 65 43 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002361C435490, 16 bytes long.
 Data: <&#192;eC 6           > C0 65 43 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002361C4303B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002361C435710, 16 bytes long.
 Data: <&#200;&#251;A 6           > C8 FB 41 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002361C430B70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002361C435530, 16 bytes long.
 Data: <&#160;&#251;A 6           > A0 FB 41 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002361C435440, 16 bytes long.
 Data: <x&#251;A 6           > 78 FB 41 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002361C4353F0, 16 bytes long.
 Data: <P&#251;A 6           > 50 FB 41 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002361C436160, 16 bytes long.
 Data: <(&#251;A 6           > 28 FB 41 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002361C435A80, 16 bytes long.
 Data: < &#251;A 6           > 00 FB 41 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002361C4362F0, 16 bytes long.
 Data: <&#216;&#250;A 6           > D8 FA 41 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002361C431530, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002361C435940, 16 bytes long.
 Data: <&#176;&#250;A 6           > B0 FA 41 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002361C41FAB0, 320 bytes long.
 Data: <@YC 6   0 C 6   > 40 59 43 1C 36 02 00 00 30 15 43 1C 36 02 00 00 
{277} normal block at 0x000002361C4362A0, 16 bytes long.
 Data: <&#160;eC 6           > A0 65 43 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002361C435DF0, 16 bytes long.
 Data: <xeC 6           > 78 65 43 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002361C430F30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002361C435A30, 16 bytes long.
 Data: <PeC 6           > 50 65 43 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002361C4314D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002361C435AD0, 16 bytes long.
 Data: < dC 6           > 98 64 43 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002361C4356C0, 16 bytes long.
 Data: <pdC 6           > 70 64 43 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002361C435E40, 16 bytes long.
 Data: <HdC 6           > 48 64 43 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002361C435580, 16 bytes long.
 Data: < dC 6           > 20 64 43 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002361C436250, 16 bytes long.
 Data: <&#248;cC 6           > F8 63 43 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002361C4353A0, 16 bytes long.
 Data: <&#208;cC 6           > D0 63 43 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002361C435D00, 16 bytes long.
 Data: <&#224; C 6           > E0 05 43 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002361C4305E0, 40 bytes long.
 Data: < ]C 6   @&#170;  6   > 00 5D 43 1C 36 02 00 00 40 AA 0E 1E 36 02 00 00 
{263} normal block at 0x000002361C435E90, 16 bytes long.
 Data: <&#176;cC 6           > B0 63 43 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002361C435620, 16 bytes long.
 Data: < cC 6           > 88 63 43 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002361C431590, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002361C435760, 16 bytes long.
 Data: <`cC 6           > 60 63 43 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002361C436360, 992 bytes long.
 Data: <`WC 6     C 6   > 60 57 43 1C 36 02 00 00 90 15 43 1C 36 02 00 00 
{95} normal block at 0x000002361C431830, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002361C42DB10, 16 bytes long.
 Data: < &#213;A 6           > 20 D5 41 1C 36 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002361C41D520, 40 bytes long.
 Data: < &#219;B 6   0 C 6   > 10 DB 42 1C 36 02 00 00 30 18 43 1C 36 02 00 00 
{72} normal block at 0x000002361C42DF70, 16 bytes long.
 Data: < &#234;R&#210;&#247;           > 80 EA 52 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002361C42DE80, 16 bytes long.
 Data: <@&#233;R&#210;&#247;           > 40 E9 52 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002361C42D570, 16 bytes long.
 Data: <&#248;WO&#210;&#247;           > F8 57 4F D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002361C42D610, 16 bytes long.
 Data: <&#216;WO&#210;&#247;           > D8 57 4F D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002361C42D4D0, 16 bytes long.
 Data: <P O&#210;&#247;           > 50 04 4F D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002361C42DED0, 16 bytes long.
 Data: <0 O&#210;&#247;           > 30 04 4F D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002361C42D520, 16 bytes long.
 Data: <&#224; O&#210;&#247;           > E0 02 4F D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002361C42D5C0, 16 bytes long.
 Data: <  O&#210;&#247;           > 10 04 4F D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002361C42DE30, 16 bytes long.
 Data: <p O&#210;&#247;           > 70 04 4F D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002361C42D9D0, 16 bytes long.
 Data: < &#192;M&#210;&#247;           > 18 C0 4D D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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