Task 38584485

Name PFKFB3_A23_A04_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND6792_0
Workunit 31548044
Created 17 Dec 2025, 17:02:14 UTC
Sent 17 Dec 2025, 17:02:18 UTC
Report deadline 22 Dec 2025, 17:02:18 UTC
Received 17 Dec 2025, 22:40:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642621
Run time 5 hours 37 min 30 sec
CPU time 5 hours 37 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 85,038.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 799.95 MB
Peak swap size 13.30 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:07:13 (17648): wrapper (7.9.26016): starting
12:07:13 (17648): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A04_0.pdb
QB_A23_A04_0.xml
QB_A23_A04_equil.pdb
QB_A23_A04.inpcrd
QB_A23_A04_input.yaml
QB_A23_A04_mdlambda.pdb
QB_A23_A04_min.pdb
QB_A23_A04_npt.pdb
QB_A23_A04.pdb
QB_A23_A04.prmtop
QB_A23_A04_sys.xml
QB_A23_A04_therm.pdb
run.bat
run.sh
12:07:16 (17648): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:07:16 (17648): 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
17:37:20 (17648): C:/Windows/system32/cmd.exe exited; CPU time 20250.625000
17:37:20 (17648): 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: 375748471 bytes.
Dumping objects ->
{3835265} normal block at 0x000001FEA9D9C8B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001FEA9D9C610, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x000001FEA9D9C5A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835232} normal block at 0x000001FEA9D9C530, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000001FEA9D9CBC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835190} normal block at 0x000001FEABBCB210, 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) : {3835177} normal block at 0x000001FEA9D6E5A0, 8 bytes long.
 Data: <  (&#170;&#254;   > 00 00 28 AA FE 01 00 00 
{3833967} normal block at 0x000001FEA9D6DA60, 8 bytes long.
 Data: <&#192;&#232;&#228;&#169;&#254;   > C0 E8 E4 A9 FE 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001FEA9D65B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001FEA9D64750, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001FEA9D78F50, 16 bytes long.
 Data: <(&#158;&#215;&#169;&#254;           > 28 9E D7 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FEA9D799F0, 16 bytes long.
 Data: < &#158;&#215;&#169;&#254;           > 00 9E D7 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FEA9D74520, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001FEA9D78E60, 16 bytes long.
 Data: <&#216; &#215;&#169;&#254;           > D8 9D D7 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FEA9D798B0, 16 bytes long.
 Data: <&#176; &#215;&#169;&#254;           > B0 9D D7 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FEA9D78DC0, 16 bytes long.
 Data: <  &#215;&#169;&#254;           > 88 9D D7 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FEA9D79950, 16 bytes long.
 Data: <` &#215;&#169;&#254;           > 60 9D D7 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FEA9D72F90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001FEA9D797C0, 16 bytes long.
 Data: <&#200; &#214;&#169;&#254;           > C8 1C D6 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FEA9D744C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001FEA9D78D70, 16 bytes long.
 Data: <&#160; &#214;&#169;&#254;           > A0 1C D6 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FEA9D79270, 16 bytes long.
 Data: <x &#214;&#169;&#254;           > 78 1C D6 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FEA9D79720, 16 bytes long.
 Data: <P &#214;&#169;&#254;           > 50 1C D6 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FEA9D78C30, 16 bytes long.
 Data: <( &#214;&#169;&#254;           > 28 1C D6 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FEA9D79860, 16 bytes long.
 Data: <  &#214;&#169;&#254;           > 00 1C D6 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FEA9D78D20, 16 bytes long.
 Data: <&#216; &#214;&#169;&#254;           > D8 1B D6 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FEA9D750C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001FEA9D78E10, 16 bytes long.
 Data: <&#176; &#214;&#169;&#254;           > B0 1B D6 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FEA9D61BB0, 320 bytes long.
 Data: < &#142;&#215;&#169;&#254;   &#192;P&#215;&#169;&#254;   > 10 8E D7 A9 FE 01 00 00 C0 50 D7 A9 FE 01 00 00 
{279} normal block at 0x000001FEA9D796D0, 16 bytes long.
 Data: <@ &#215;&#169;&#254;           > 40 9D D7 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FEA9D795E0, 16 bytes long.
 Data: <  &#215;&#169;&#254;           > 18 9D D7 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FEA9D75060, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001FEA9D79680, 16 bytes long.
 Data: <&#240;&#156;&#215;&#169;&#254;           > F0 9C D7 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FEA9D74820, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001FEA9D79400, 16 bytes long.
 Data: <8&#156;&#215;&#169;&#254;           > 38 9C D7 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FEA9D79180, 16 bytes long.
 Data: < &#156;&#215;&#169;&#254;           > 10 9C D7 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FEA9D78B40, 16 bytes long.
 Data: <&#232;&#155;&#215;&#169;&#254;           > E8 9B D7 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FEA9D79590, 16 bytes long.
 Data: <&#192;&#155;&#215;&#169;&#254;           > C0 9B D7 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FEA9D79360, 16 bytes long.
 Data: < &#155;&#215;&#169;&#254;           > 98 9B D7 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FEA9D79810, 16 bytes long.
 Data: <p&#155;&#215;&#169;&#254;           > 70 9B D7 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FEA9D79770, 16 bytes long.
 Data: <&#160;2&#215;&#169;&#254;           > A0 32 D7 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FEA9D732A0, 40 bytes long.
 Data: <p&#151;&#215;&#169;&#254;    &#178;&#188;&#171;&#254;   > 70 97 D7 A9 FE 01 00 00 10 B2 BC AB FE 01 00 00 
{265} normal block at 0x000001FEA9D79310, 16 bytes long.
 Data: <P&#155;&#215;&#169;&#254;           > 50 9B D7 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FEA9D792C0, 16 bytes long.
 Data: <(&#155;&#215;&#169;&#254;           > 28 9B D7 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FEA9D74D60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001FEA9D78C80, 16 bytes long.
 Data: < &#155;&#215;&#169;&#254;           > 00 9B D7 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FEA9D79B00, 992 bytes long.
 Data: < &#140;&#215;&#169;&#254;   `M&#215;&#169;&#254;   > 80 8C D7 A9 FE 01 00 00 60 4D D7 A9 FE 01 00 00 
{97} normal block at 0x000001FEA9D74AC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001FEA9D6E320, 16 bytes long.
 Data: <&#208;-&#215;&#169;&#254;           > D0 2D D7 A9 FE 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001FEA9D72DD0, 40 bytes long.
 Data: < &#227;&#214;&#169;&#254;   &#192;J&#215;&#169;&#254;   > 20 E3 D6 A9 FE 01 00 00 C0 4A D7 A9 FE 01 00 00 
{74} normal block at 0x000001FEA9D6DBA0, 16 bytes long.
 Data: < &#234; &#142;&#246;           > 80 EA 7F 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001FEA9D6DAB0, 16 bytes long.
 Data: <@&#233; &#142;&#246;           > 40 E9 7F 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FEA9D6DE20, 16 bytes long.
 Data: <&#248;W|&#142;&#246;           > F8 57 7C 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FEA9D6E4B0, 16 bytes long.
 Data: <&#216;W|&#142;&#246;           > D8 57 7C 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FEA9D6E410, 16 bytes long.
 Data: <P |&#142;&#246;           > 50 04 7C 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FEA9D6E000, 16 bytes long.
 Data: <0 |&#142;&#246;           > 30 04 7C 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FEA9D6DDD0, 16 bytes long.
 Data: <&#224; |&#142;&#246;           > E0 02 7C 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FEA9D6E3C0, 16 bytes long.
 Data: <  |&#142;&#246;           > 10 04 7C 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FEA9D6E1E0, 16 bytes long.
 Data: <p |&#142;&#246;           > 70 04 7C 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FEA9D6E2D0, 16 bytes long.
 Data: < &#192;z&#142;&#246;           > 18 C0 7A 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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