Task 38583003

Name PFKFB3_A23_A32_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND2263_0
Workunit 31547215
Created 13 Dec 2025, 17:01:27 UTC
Sent 13 Dec 2025, 17:01:31 UTC
Report deadline 18 Dec 2025, 17:01:31 UTC
Received 14 Dec 2025, 17:07:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646404
Run time 23 hours 54 min 37 sec
CPU time 19 hours 22 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,740.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 745.36 MB
Peak swap size 5.34 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:06:28 (21488): wrapper (7.9.26016): starting
11:06:28 (21488): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A32_0.pdb
QB_A23_A32_0.xml
QB_A23_A32_equil.pdb
QB_A23_A32.inpcrd
QB_A23_A32_input.yaml
QB_A23_A32_mdlambda.pdb
QB_A23_A32_min.pdb
QB_A23_A32_npt.pdb
QB_A23_A32.pdb
QB_A23_A32.prmtop
QB_A23_A32_sys.xml
QB_A23_A32_therm.pdb
run.bat
run.sh
11:06:31 (21488): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:06:31 (21488): 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\12\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\12\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
10:58:48 (21488): C:/Windows/system32/cmd.exe exited; CPU time 69766.453125
10:58:48 (21488): 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: 1066184403 bytes.
Dumping objects ->
{3835643} normal block at 0x000001994FE11E50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835632} normal block at 0x000001994FE110C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835621} normal block at 0x000001994FE11D70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835610} normal block at 0x000001994FE11C90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835599} normal block at 0x000001994FE11050, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835568} normal block at 0x000001994FEBC5B0, 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) : {3835555} normal block at 0x000001994E3337D0, 8 bytes long.
 Data: <  -N    > 00 00 2D 4E 99 01 00 00 
{3833959} normal block at 0x000001994E333870, 8 bytes long.
 Data: <@r&#245;O    > 40 72 F5 4F 99 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001994E3309B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001994E316480, 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 0x000001994E333820, 16 bytes long.
 Data: <x23N            > 78 32 33 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001994E32E710, 16 bytes long.
 Data: <P23N            > 50 32 33 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001994E32BD10, 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 0x000001994E326FF0, 16 bytes long.
 Data: <(23N            > 28 32 33 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001994E326910, 16 bytes long.
 Data: < 23N            > 00 32 33 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001994E3268C0, 16 bytes long.
 Data: <&#216;13N            > D8 31 33 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001994E326690, 16 bytes long.
 Data: <&#176;13N            > B0 31 33 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001994E32D520, 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 0x000001994E326640, 16 bytes long.
 Data: < d1N            > 18 64 31 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001994E32B590, 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 0x000001994E326FA0, 16 bytes long.
 Data: <&#240;c1N            > F0 63 31 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001994E326A50, 16 bytes long.
 Data: <&#200;c1N            > C8 63 31 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001994E326F00, 16 bytes long.
 Data: <&#160;c1N            > A0 63 31 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001994E326870, 16 bytes long.
 Data: <xc1N            > 78 63 31 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001994E3265A0, 16 bytes long.
 Data: <Pc1N            > 50 63 31 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001994E326500, 16 bytes long.
 Data: <(c1N            > 28 63 31 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001994E32B5F0, 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 0x000001994E3265F0, 16 bytes long.
 Data: < c1N            > 00 63 31 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001994E316300, 320 bytes long.
 Data: <&#240;e2N    &#240;&#181;2N    > F0 65 32 4E 99 01 00 00 F0 B5 32 4E 99 01 00 00 
{275} normal block at 0x000001994E326320, 16 bytes long.
 Data: < 13N            > 90 31 33 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001994E326EB0, 16 bytes long.
 Data: <h13N            > 68 31 33 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001994E32B530, 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 0x000001994E3270E0, 16 bytes long.
 Data: <@13N            > 40 31 33 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001994E32BE90, 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 0x000001994E326E60, 16 bytes long.
 Data: < 03N            > 88 30 33 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001994E326E10, 16 bytes long.
 Data: <`03N            > 60 30 33 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001994E327220, 16 bytes long.
 Data: <803N            > 38 30 33 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001994E326AF0, 16 bytes long.
 Data: < 03N            > 10 30 33 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001994E32E800, 16 bytes long.
 Data: <&#232;/3N            > E8 2F 33 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001994E32E7B0, 16 bytes long.
 Data: <&#192;/3N            > C0 2F 33 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001994E32EDA0, 16 bytes long.
 Data: <&#224;&#214;2N            > E0 D6 32 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001994E32D6E0, 40 bytes long.
 Data: <&#160;&#237;2N    &#176;&#197;&#235;O    > A0 ED 32 4E 99 01 00 00 B0 C5 EB 4F 99 01 00 00 
{261} normal block at 0x000001994E32EBC0, 16 bytes long.
 Data: <&#160;/3N            > A0 2F 33 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001994E32ED00, 16 bytes long.
 Data: <x/3N            > 78 2F 33 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001994E32B470, 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 0x000001994E32EA80, 16 bytes long.
 Data: <P/3N            > 50 2F 33 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001994E332F50, 992 bytes long.
 Data: < &#234;2N    p&#180;2N    > 80 EA 32 4E 99 01 00 00 70 B4 32 4E 99 01 00 00 
{93} normal block at 0x000001994E32B770, 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 0x000001994E326780, 16 bytes long.
 Data: < &#214;2N            > 00 D6 32 4E 99 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001994E32D600, 40 bytes long.
 Data: < g2N    p&#183;2N    > 80 67 32 4E 99 01 00 00 70 B7 32 4E 99 01 00 00 
{70} normal block at 0x000001994E3267D0, 16 bytes long.
 Data: < &#234;&#138;h&#247;           > 80 EA 8A 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001994E326550, 16 bytes long.
 Data: <@&#233;&#138;h&#247;           > 40 E9 8A 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001994E3271D0, 16 bytes long.
 Data: <&#248;W&#135;h&#247;           > F8 57 87 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001994E326730, 16 bytes long.
 Data: <&#216;W&#135;h&#247;           > D8 57 87 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001994E3264B0, 16 bytes long.
 Data: <P &#135;h&#247;           > 50 04 87 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001994E326960, 16 bytes long.
 Data: <0 &#135;h&#247;           > 30 04 87 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001994E327090, 16 bytes long.
 Data: <&#224; &#135;h&#247;           > E0 02 87 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001994E326CD0, 16 bytes long.
 Data: <  &#135;h&#247;           > 10 04 87 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001994E326C30, 16 bytes long.
 Data: <p &#135;h&#247;           > 70 04 87 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001994E326B40, 16 bytes long.
 Data: < &#192;&#133;h&#247;           > 18 C0 85 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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