Task 38583456

Name PFKFB3_A23_A04_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND7426_0
Workunit 31547589
Created 14 Dec 2025, 5:48:32 UTC
Sent 14 Dec 2025, 5:48:35 UTC
Report deadline 19 Dec 2025, 5:48:35 UTC
Received 14 Dec 2025, 14:23:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 7 hours 45 min 9 sec
CPU time 7 hours 37 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 798.16 MB
Peak swap size 13.29 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:37:05 (31624): wrapper (7.9.26016): starting
22:37:05 (31624): 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
22:37:07 (31624): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:37:07 (31624): 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
06:22:04 (31624): C:/Windows/system32/cmd.exe exited; CPU time 27477.171875
06:22:04 (31624): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 457414751 bytes.
Dumping objects ->
{3835312} normal block at 0x0000027E0009C340, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835301} normal block at 0x0000027E0009CDC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835290} normal block at 0x0000027E0009C500, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835279} normal block at 0x0000027E7E214970, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000027E7E214AC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835237} normal block at 0x0000027E000E8B70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000027E000FE470, 102 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) : {3835223} normal block at 0x0000027E7E20D5C0, 8 bytes long.
 Data: <  m~~   > 00 00 6D 7E 7E 02 00 00 
{3834575} normal block at 0x0000027E000FE100, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000027E7E20DD90, 8 bytes long.
 Data: < &#214; ~~   > 00 D6 1F 7E 7E 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000027E7E201530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000027E7E202110, 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 0x0000027E7E2157A0, 16 bytes long.
 Data: < g!~~           > 18 67 21 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027E7E2162E0, 16 bytes long.
 Data: <&#240;f!~~           > F0 66 21 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027E7E210900, 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 0x0000027E7E215F20, 16 bytes long.
 Data: <&#200;f!~~           > C8 66 21 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027E7E216240, 16 bytes long.
 Data: <&#160;f!~~           > A0 66 21 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027E7E215FC0, 16 bytes long.
 Data: <xf!~~           > 78 66 21 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027E7E2154D0, 16 bytes long.
 Data: <Pf!~~           > 50 66 21 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027E7E214F20, 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 0x0000027E7E215E80, 16 bytes long.
 Data: <8  ~~           > 38 06 20 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027E7E210E40, 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 0x0000027E7E215CA0, 16 bytes long.
 Data: <   ~~           > 10 06 20 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027E7E2161A0, 16 bytes long.
 Data: <&#232;  ~~           > E8 05 20 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027E7E215480, 16 bytes long.
 Data: <&#192;  ~~           > C0 05 20 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027E7E215F70, 16 bytes long.
 Data: <   ~~           > 98 05 20 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027E7E215C50, 16 bytes long.
 Data: <p  ~~           > 70 05 20 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027E7E215430, 16 bytes long.
 Data: <H  ~~           > 48 05 20 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027E7E2116E0, 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 0x0000027E7E216150, 16 bytes long.
 Data: <   ~~           > 20 05 20 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027E7E200520, 320 bytes long.
 Data: <Pa!~~   &#224; !~~   > 50 61 21 7E 7E 02 00 00 E0 16 21 7E 7E 02 00 00 
{276} normal block at 0x0000027E7E2159D0, 16 bytes long.
 Data: <0f!~~           > 30 66 21 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027E7E215CF0, 16 bytes long.
 Data: < f!~~           > 08 66 21 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027E7E210DE0, 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 0x0000027E7E2160B0, 16 bytes long.
 Data: <&#224;e!~~           > E0 65 21 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027E7E211680, 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 0x0000027E7E215BB0, 16 bytes long.
 Data: <(e!~~           > 28 65 21 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027E7E215ED0, 16 bytes long.
 Data: < e!~~           > 00 65 21 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027E7E215B60, 16 bytes long.
 Data: <&#216;d!~~           > D8 64 21 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027E7E215E30, 16 bytes long.
 Data: <&#176;d!~~           > B0 64 21 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027E7E215DE0, 16 bytes long.
 Data: < d!~~           > 88 64 21 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027E7E215890, 16 bytes long.
 Data: <`d!~~           > 60 64 21 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027E7E215A20, 16 bytes long.
 Data: <&#176;N!~~           > B0 4E 21 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027E7E214EB0, 40 bytes long.
 Data: < Z!~~   p&#139;  ~   > 20 5A 21 7E 7E 02 00 00 70 8B 0E 00 7E 02 00 00 
{262} normal block at 0x0000027E7E216290, 16 bytes long.
 Data: <@d!~~           > 40 64 21 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027E7E2161F0, 16 bytes long.
 Data: < d!~~           > 18 64 21 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027E7E210BA0, 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 0x0000027E7E215980, 16 bytes long.
 Data: <&#240;c!~~           > F0 63 21 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027E7E2163F0, 992 bytes long.
 Data: < Y!~~   &#160; !~~   > 80 59 21 7E 7E 02 00 00 A0 0B 21 7E 7E 02 00 00 
{94} normal block at 0x0000027E7E211200, 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 0x0000027E7E20DD40, 16 bytes long.
 Data: <&#240;L!~~           > F0 4C 21 7E 7E 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000027E7E214CF0, 40 bytes long.
 Data: <@&#221; ~~     !~~   > 40 DD 20 7E 7E 02 00 00 00 12 21 7E 7E 02 00 00 
{71} normal block at 0x0000027E7E20D8E0, 16 bytes long.
 Data: < &#234;&#227;&#221;&#247;           > 80 EA E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000027E7E20CFD0, 16 bytes long.
 Data: <@&#233;&#227;&#221;&#247;           > 40 E9 E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027E7E20CF80, 16 bytes long.
 Data: <&#248;W&#224;&#221;&#247;           > F8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027E7E20DED0, 16 bytes long.
 Data: <&#216;W&#224;&#221;&#247;           > D8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027E7E20D4D0, 16 bytes long.
 Data: <P &#224;&#221;&#247;           > 50 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027E7E20D3E0, 16 bytes long.
 Data: <0 &#224;&#221;&#247;           > 30 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027E7E20D660, 16 bytes long.
 Data: <&#224; &#224;&#221;&#247;           > E0 02 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027E7E20D390, 16 bytes long.
 Data: <  &#224;&#221;&#247;           > 10 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027E7E20D930, 16 bytes long.
 Data: <p &#224;&#221;&#247;           > 70 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027E7E20DCA0, 16 bytes long.
 Data: < &#192;&#222;&#221;&#247;           > 18 C0 DE DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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