Task 38582562

Name PFKFB3_A16_A15_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND4748_0
Workunit 31546861
Created 13 Dec 2025, 7:24:29 UTC
Sent 13 Dec 2025, 7:24:36 UTC
Report deadline 18 Dec 2025, 7:24:36 UTC
Received 13 Dec 2025, 14:51:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632099
Run time 5 hours 29 min 46 sec
CPU time 5 hours 29 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,034.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 795.24 MB
Peak swap size 13.07 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:31:06 (11860): wrapper (7.9.26016): starting
10:31:06 (11860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A15_0.pdb
QB_A16_A15_0.xml
QB_A16_A15_equil.pdb
QB_A16_A15.inpcrd
QB_A16_A15_input.yaml
QB_A16_A15_mdlambda.pdb
QB_A16_A15_min.pdb
QB_A16_A15_npt.pdb
QB_A16_A15.pdb
QB_A16_A15.prmtop
QB_A16_A15_sys.xml
QB_A16_A15_therm.pdb
run.bat
run.sh
10:31:08 (11860): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:31:08 (11860): 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\3\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\3\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
15:50:33 (11860): C:/Windows/system32/cmd.exe exited; CPU time 19786.281250
15:50:33 (11860): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 245485415 bytes.
Dumping objects ->
{3835329} normal block at 0x000001755EEF1100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835318} normal block at 0x000001755EEF0840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x000001755EEF07D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835296} normal block at 0x000001755EEF16B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x000001755EEF1090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835254} normal block at 0x000001755EFBDF60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x000001755D33E210, 160 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) : {3835240} normal block at 0x000001755D3083A0, 8 bytes long.
 Data: <  -]u   > 00 00 2D 5D 75 01 00 00 
{3834598} normal block at 0x000001755D33E130, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x000001755D3085D0, 8 bytes long.
 Data: <   _u   > 00 1D 06 5F 75 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001755D30E490, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001755D2FCB20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001755D3143D0, 16 bytes long.
 Data: < Q1]u           > 18 51 31 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001755D314420, 16 bytes long.
 Data: <&#240;P1]u           > F0 50 31 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001755D30CD50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001755D314380, 16 bytes long.
 Data: <&#200;P1]u           > C8 50 31 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001755D314330, 16 bytes long.
 Data: <&#160;P1]u           > A0 50 31 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001755D3141F0, 16 bytes long.
 Data: <xP1]u           > 78 50 31 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001755D3141A0, 16 bytes long.
 Data: <PP1]u           > 50 50 31 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001755D30E820, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001755D3142E0, 16 bytes long.
 Data: <h&#218;/]u           > 68 DA 2F 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001755D30CED0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001755D313E80, 16 bytes long.
 Data: <@&#218;/]u           > 40 DA 2F 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001755D314100, 16 bytes long.
 Data: < &#218;/]u           > 18 DA 2F 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001755D314C90, 16 bytes long.
 Data: <&#240;&#217;/]u           > F0 D9 2F 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001755D3140B0, 16 bytes long.
 Data: <&#200;&#217;/]u           > C8 D9 2F 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001755D314010, 16 bytes long.
 Data: <&#160;&#217;/]u           > A0 D9 2F 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001755D314740, 16 bytes long.
 Data: <x&#217;/]u           > 78 D9 2F 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001755D30D590, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001755D314240, 16 bytes long.
 Data: <P&#217;/]u           > 50 D9 2F 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001755D2FD950, 320 bytes long.
 Data: <@B1]u    &#213;0]u   > 40 42 31 5D 75 01 00 00 90 D5 30 5D 75 01 00 00 
{281} normal block at 0x000001755D314C40, 16 bytes long.
 Data: <0P1]u           > 30 50 31 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001755D314BA0, 16 bytes long.
 Data: < P1]u           > 08 50 31 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001755D30D470, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001755D314B50, 16 bytes long.
 Data: <&#224;O1]u           > E0 4F 31 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001755D30CFF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001755D314510, 16 bytes long.
 Data: <(O1]u           > 28 4F 31 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001755D314AB0, 16 bytes long.
 Data: < O1]u           > 00 4F 31 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001755D314060, 16 bytes long.
 Data: <&#216;N1]u           > D8 4E 31 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001755D314830, 16 bytes long.
 Data: <&#176;N1]u           > B0 4E 31 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001755D3148D0, 16 bytes long.
 Data: < N1]u           > 88 4E 31 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001755D313FC0, 16 bytes long.
 Data: <`N1]u           > 60 4E 31 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001755D3146A0, 16 bytes long.
 Data: <&#240;&#236;0]u           > F0 EC 30 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001755D30ECF0, 40 bytes long.
 Data: <&#160;F1]u   `&#223;&#251;^u   > A0 46 31 5D 75 01 00 00 60 DF FB 5E 75 01 00 00 
{267} normal block at 0x000001755D314A60, 16 bytes long.
 Data: <@N1]u           > 40 4E 31 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001755D313E30, 16 bytes long.
 Data: < N1]u           > 18 4E 31 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001755D30D2F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001755D314D80, 16 bytes long.
 Data: <&#240;M1]u           > F0 4D 31 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001755D314DF0, 992 bytes long.
 Data: < M1]u   &#240;&#210;0]u   > 80 4D 31 5D 75 01 00 00 F0 D2 30 5D 75 01 00 00 
{99} normal block at 0x000001755D30D650, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001755D3089E0, 16 bytes long.
 Data: <&#192;&#234;0]u           > C0 EA 30 5D 75 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001755D30EAC0, 40 bytes long.
 Data: <&#224;&#137;0]u   P&#214;0]u   > E0 89 30 5D 75 01 00 00 50 D6 30 5D 75 01 00 00 
{76} normal block at 0x000001755D3080D0, 16 bytes long.
 Data: < &#234;&#145;c&#247;           > 80 EA 91 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001755D308530, 16 bytes long.
 Data: <@&#233;&#145;c&#247;           > 40 E9 91 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001755D3083F0, 16 bytes long.
 Data: <&#248;W&#142;c&#247;           > F8 57 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001755D308C10, 16 bytes long.
 Data: <&#216;W&#142;c&#247;           > D8 57 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001755D308BC0, 16 bytes long.
 Data: <P &#142;c&#247;           > 50 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001755D308DA0, 16 bytes long.
 Data: <0 &#142;c&#247;           > 30 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001755D308DF0, 16 bytes long.
 Data: <&#224; &#142;c&#247;           > E0 02 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001755D308B70, 16 bytes long.
 Data: <  &#142;c&#247;           > 10 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001755D308120, 16 bytes long.
 Data: <p &#142;c&#247;           > 70 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001755D308E90, 16 bytes long.
 Data: < &#192;&#140;c&#247;           > 18 C0 8C 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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