Task 38583434

Name PFKFB3_A25_A41_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND6189_0
Workunit 31547568
Created 14 Dec 2025, 5:02:53 UTC
Sent 14 Dec 2025, 5:03:00 UTC
Report deadline 19 Dec 2025, 5:03:00 UTC
Received 14 Dec 2025, 12:39:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 7 hours 29 min 33 sec
CPU time 7 hours 22 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 802.56 MB
Peak swap size 13.30 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:08:57 (14576): wrapper (7.9.26016): starting
21:08:57 (14576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A41_0.pdb
QB_A25_A41_0.xml
QB_A25_A41_equil.pdb
QB_A25_A41.inpcrd
QB_A25_A41_input.yaml
QB_A25_A41_mdlambda.pdb
QB_A25_A41_min.pdb
QB_A25_A41_npt.pdb
QB_A25_A41.pdb
QB_A25_A41.prmtop
QB_A25_A41_sys.xml
QB_A25_A41_therm.pdb
run.bat
run.sh
21:08:59 (14576): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:08:59 (14576): 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
04:37:39 (14576): C:/Windows/system32/cmd.exe exited; CPU time 26557.609375
04:37:39 (14576): 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: 432419001 bytes.
Dumping objects ->
{3835310} normal block at 0x0000028143E0E060, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x0000028143E0D810, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x0000028143E0DDC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x00000281421F4CC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x00000281421F4BE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x0000028143E55200, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x0000028143E6F180, 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) : {3835221} normal block at 0x00000281421EDA00, 8 bytes long.
 Data: <  tB    > 00 00 74 42 81 02 00 00 
{3834573} normal block at 0x0000028143E6F390, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000281421ED7D0, 8 bytes long.
 Data: <`&#215; B    > 60 D7 1D 42 81 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000281421E1520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000281421E1DC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000281421F6600, 16 bytes long.
 Data: <&#216;j B            > D8 6A 1F 42 81 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000281421F58E0, 16 bytes long.
 Data: <&#176;j B            > B0 6A 1F 42 81 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000281421F1860, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000281421F5F20, 16 bytes long.
 Data: < j B            > 88 6A 1F 42 81 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000281421F6420, 16 bytes long.
 Data: <`j B            > 60 6A 1F 42 81 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000281421F65B0, 16 bytes long.
 Data: <8j B            > 38 6A 1F 42 81 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000281421F63D0, 16 bytes long.
 Data: < j B            > 10 6A 1F 42 81 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000281421F4D30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000281421F5930, 16 bytes long.
 Data: < &#242; B            > 88 F2 1D 42 81 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000281421F16E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000281421F5E80, 16 bytes long.
 Data: <`&#242; B            > 60 F2 1D 42 81 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000281421F5B10, 16 bytes long.
 Data: <8&#242; B            > 38 F2 1D 42 81 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000281421F6740, 16 bytes long.
 Data: < &#242; B            > 10 F2 1D 42 81 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000281421F5A70, 16 bytes long.
 Data: <&#232;&#241; B            > E8 F1 1D 42 81 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000281421F5DE0, 16 bytes long.
 Data: <&#192;&#241; B            > C0 F1 1D 42 81 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000281421F6510, 16 bytes long.
 Data: < &#241; B            > 98 F1 1D 42 81 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000281421F1200, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000281421F64C0, 16 bytes long.
 Data: <p&#241; B            > 70 F1 1D 42 81 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000281421DF170, 320 bytes long.
 Data: <&#192;d B       B    > C0 64 1F 42 81 02 00 00 00 12 1F 42 81 02 00 00 
{275} normal block at 0x00000281421F5840, 16 bytes long.
 Data: <&#240;i B            > F0 69 1F 42 81 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000281421F6150, 16 bytes long.
 Data: <&#200;i B            > C8 69 1F 42 81 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000281421F1380, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000281421F66F0, 16 bytes long.
 Data: <&#160;i B            > A0 69 1F 42 81 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000281421F1260, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000281421F5890, 16 bytes long.
 Data: <&#232;h B            > E8 68 1F 42 81 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000281421F5AC0, 16 bytes long.
 Data: <&#192;h B            > C0 68 1F 42 81 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000281421F5F70, 16 bytes long.
 Data: < h B            > 98 68 1F 42 81 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000281421F6060, 16 bytes long.
 Data: <ph B            > 70 68 1F 42 81 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000281421F5BB0, 16 bytes long.
 Data: <Hh B            > 48 68 1F 42 81 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000281421F6380, 16 bytes long.
 Data: < h B            > 20 68 1F 42 81 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000281421F6470, 16 bytes long.
 Data: <&#240;N B            > F0 4E 1F 42 81 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000281421F4EF0, 40 bytes long.
 Data: <pd B     R&#229;C    > 70 64 1F 42 81 02 00 00 00 52 E5 43 81 02 00 00 
{261} normal block at 0x00000281421F5A20, 16 bytes long.
 Data: < h B            > 00 68 1F 42 81 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000281421F59D0, 16 bytes long.
 Data: <&#216;g B            > D8 67 1F 42 81 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000281421F1740, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000281421F5ED0, 16 bytes long.
 Data: <&#176;g B            > B0 67 1F 42 81 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000281421F67B0, 992 bytes long.
 Data: <&#208;^ B    @  B    > D0 5E 1F 42 81 02 00 00 40 17 1F 42 81 02 00 00 
{93} normal block at 0x00000281421F1800, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000281421EDB40, 16 bytes long.
 Data: < N B            > 80 4E 1F 42 81 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000281421F4E80, 40 bytes long.
 Data: <@&#219; B       B    > 40 DB 1E 42 81 02 00 00 00 18 1F 42 81 02 00 00 
{70} normal block at 0x00000281421ED5F0, 16 bytes long.
 Data: < &#234;&#216;&#194;&#246;           > 80 EA D8 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000281421EDB90, 16 bytes long.
 Data: <@&#233;&#216;&#194;&#246;           > 40 E9 D8 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000281421EDA50, 16 bytes long.
 Data: <&#248;W&#213;&#194;&#246;           > F8 57 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000281421ED230, 16 bytes long.
 Data: <&#216;W&#213;&#194;&#246;           > D8 57 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000281421ED6E0, 16 bytes long.
 Data: <P &#213;&#194;&#246;           > 50 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000281421ED690, 16 bytes long.
 Data: <0 &#213;&#194;&#246;           > 30 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000281421EDF00, 16 bytes long.
 Data: <&#224; &#213;&#194;&#246;           > E0 02 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000281421ED320, 16 bytes long.
 Data: <  &#213;&#194;&#246;           > 10 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000281421ED910, 16 bytes long.
 Data: <p &#213;&#194;&#246;           > 70 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000281421EDE10, 16 bytes long.
 Data: < &#192;&#211;&#194;&#246;           > 18 C0 D3 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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