Task 38582618

Name PFKFB3_A18_A25_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND6566_1
Workunit 31545674
Created 13 Dec 2025, 8:21:59 UTC
Sent 13 Dec 2025, 8:22:05 UTC
Report deadline 18 Dec 2025, 8:22:05 UTC
Received 14 Dec 2025, 2:10:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638240
Run time 17 hours 30 min 40 sec
CPU time 17 hours 29 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 798.07 MB
Peak swap size 13.01 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:36:51 (19392): wrapper (7.9.26016): starting
00:36:51 (19392): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A25_0.pdb
QB_A18_A25_0.xml
QB_A18_A25_equil.pdb
QB_A18_A25.inpcrd
QB_A18_A25_input.yaml
QB_A18_A25_mdlambda.pdb
QB_A18_A25_min.pdb
QB_A18_A25_npt.pdb
QB_A18_A25.pdb
QB_A18_A25.prmtop
QB_A18_A25_sys.xml
QB_A18_A25_therm.pdb
run.bat
run.sh
00:36:53 (19392): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:36:53 (19392): 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
18:08:45 (19392): C:/Windows/system32/cmd.exe exited; CPU time 62959.062500
18:08:45 (19392): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 925639153 bytes.
Dumping objects ->
{3835322} normal block at 0x0000020F4C42C780, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x0000020F4C3D4BC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x0000020F4C3D4B50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x0000020F4C3D4C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x0000020F4C3D4CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x0000020F4E246CC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000020F4E25D900, 235 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) : {3835233} normal block at 0x0000020F4C3CDA90, 8 bytes long.
 Data: <  &#137;L    > 00 00 89 4C 0F 02 00 00 
{3834591} normal block at 0x0000020F4E25DA90, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000020F4C3CDA40, 8 bytes long.
 Data: <&#224;&#212;;L    > E0 D4 3B 4C 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020F4C3C0D70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020F4C3C1720, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000020F4C3D5250, 16 bytes long.
 Data: < d=L            > 98 64 3D 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020F4C3D5ED0, 16 bytes long.
 Data: <pd=L            > 70 64 3D 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020F4C3D0FE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000020F4C3D5890, 16 bytes long.
 Data: <Hd=L            > 48 64 3D 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020F4C3D5610, 16 bytes long.
 Data: < d=L            > 20 64 3D 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020F4C3D5980, 16 bytes long.
 Data: <&#248;c=L            > F8 63 3D 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020F4C3D5E80, 16 bytes long.
 Data: <&#208;c=L            > D0 63 3D 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020F4C3D46F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000020F4C3D5D90, 16 bytes long.
 Data: <&#184; <L            > B8 04 3C 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020F4C3D0680, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000020F4C3D5840, 16 bytes long.
 Data: <  <L            > 90 04 3C 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020F4C3D5A70, 16 bytes long.
 Data: <h <L            > 68 04 3C 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020F4C3D5390, 16 bytes long.
 Data: <@ <L            > 40 04 3C 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020F4C3D6060, 16 bytes long.
 Data: <  <L            > 18 04 3C 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020F4C3D5D40, 16 bytes long.
 Data: <&#240; <L            > F0 03 3C 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020F4C3D56B0, 16 bytes long.
 Data: <&#200; <L            > C8 03 3C 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020F4C3D0D40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000020F4C3D59D0, 16 bytes long.
 Data: <&#160; <L            > A0 03 3C 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020F4C3C03A0, 320 bytes long.
 Data: <&#208;Y=L    @ =L    > D0 59 3D 4C 0F 02 00 00 40 0D 3D 4C 0F 02 00 00 
{274} normal block at 0x0000020F4C3D5750, 16 bytes long.
 Data: <&#176;c=L            > B0 63 3D 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020F4C3D5A20, 16 bytes long.
 Data: < c=L            > 88 63 3D 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020F4C3D0E60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000020F4C3D5F70, 16 bytes long.
 Data: <`c=L            > 60 63 3D 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020F4C3D08C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000020F4C3D57A0, 16 bytes long.
 Data: <&#168;b=L            > A8 62 3D 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020F4C3D5E30, 16 bytes long.
 Data: < b=L            > 80 62 3D 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020F4C3D5F20, 16 bytes long.
 Data: <Xb=L            > 58 62 3D 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020F4C3D5B60, 16 bytes long.
 Data: <0b=L            > 30 62 3D 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020F4C3D54D0, 16 bytes long.
 Data: < b=L            > 08 62 3D 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020F4C3D5930, 16 bytes long.
 Data: <&#224;a=L            > E0 61 3D 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020F4C3D5DE0, 16 bytes long.
 Data: < F=L            > 80 46 3D 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020F4C3D4680, 40 bytes long.
 Data: <&#224;]=L    &#192;l$N    > E0 5D 3D 4C 0F 02 00 00 C0 6C 24 4E 0F 02 00 00 
{260} normal block at 0x0000020F4C3D5700, 16 bytes long.
 Data: <&#192;a=L            > C0 61 3D 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020F4C3D5200, 16 bytes long.
 Data: < a=L            > 98 61 3D 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020F4C3D1340, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000020F4C3D58E0, 16 bytes long.
 Data: <pa=L            > 70 61 3D 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020F4C3D6170, 992 bytes long.
 Data: <&#224;X=L    @ =L    > E0 58 3D 4C 0F 02 00 00 40 13 3D 4C 0F 02 00 00 
{92} normal block at 0x0000020F4C3D13A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000020F4C3CD180, 16 bytes long.
 Data: <P&#196;;L            > 50 C4 3B 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020F4C3BC450, 40 bytes long.
 Data: < &#209;<L    &#160; =L    > 80 D1 3C 4C 0F 02 00 00 A0 13 3D 4C 0F 02 00 00 
{69} normal block at 0x0000020F4C3CD950, 16 bytes long.
 Data: < &#234;]O&#246;           > 80 EA 5D 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020F4C3CD9F0, 16 bytes long.
 Data: <@&#233;]O&#246;           > 40 E9 5D 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020F4C3CD450, 16 bytes long.
 Data: <&#248;WZO&#246;           > F8 57 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020F4C3CD400, 16 bytes long.
 Data: <&#216;WZO&#246;           > D8 57 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020F4C3CD6D0, 16 bytes long.
 Data: <P ZO&#246;           > 50 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020F4C3CD770, 16 bytes long.
 Data: <0 ZO&#246;           > 30 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020F4C3CD9A0, 16 bytes long.
 Data: <&#224; ZO&#246;           > E0 02 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020F4C3CD4F0, 16 bytes long.
 Data: <  ZO&#246;           > 10 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020F4C3CD680, 16 bytes long.
 Data: <p ZO&#246;           > 70 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020F4C3CD360, 16 bytes long.
 Data: < &#192;XO&#246;           > 18 C0 58 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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