Task 38583802

Name PFKFB3_A41_A40_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND3267_0
Workunit 31547839
Created 14 Dec 2025, 17:29:17 UTC
Sent 14 Dec 2025, 17:29:24 UTC
Report deadline 19 Dec 2025, 17:29:24 UTC
Received 15 Dec 2025, 0:08:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 4 hours 43 min 14 sec
CPU time 4 hours 43 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 773.62 MB
Peak swap size 13.08 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:16:57 (10804): wrapper (7.9.26016): starting
12:16:57 (10804): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A40_0.pdb
QB_A41_A40_0.xml
QB_A41_A40_equil.pdb
QB_A41_A40.inpcrd
QB_A41_A40_input.yaml
QB_A41_A40_mdlambda.pdb
QB_A41_A40_min.pdb
QB_A41_A40_npt.pdb
QB_A41_A40.pdb
QB_A41_A40.prmtop
QB_A41_A40_sys.xml
QB_A41_A40_therm.pdb
run.bat
run.sh
12:16:59 (10804): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:16:59 (10804): 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
16:58:11 (10804): C:/Windows/system32/cmd.exe exited; CPU time 16994.187500
16:58:11 (10804): 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: 213966589 bytes.
Dumping objects ->
{3835566} normal block at 0x0000023C1FB82AF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000023C1FB83030, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x0000023C1FB82A80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x0000023C1FB83180, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x0000023C1FB83110, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x0000023C219337E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000023C219937C0, 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) : {3835477} normal block at 0x0000023C1FB7D0A0, 8 bytes long.
 Data: <    <   > 00 00 05 20 3C 02 00 00 
{3834701} normal block at 0x0000023C219938F0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000023C1FB7CE20, 8 bytes long.
 Data: <@3 !<   > 40 33 99 21 3C 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000023C1FB70510, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023C1FB72060, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000023C1FB83B30, 16 bytes long.
 Data: <&#200;L&#184; <           > C8 4C B8 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023C1FB83950, 16 bytes long.
 Data: <&#160;L&#184; <           > A0 4C B8 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023C1FB80B50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000023C1FB83810, 16 bytes long.
 Data: <xL&#184; <           > 78 4C B8 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023C1FB83E00, 16 bytes long.
 Data: <PL&#184; <           > 50 4C B8 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023C1FB83860, 16 bytes long.
 Data: <(L&#184; <           > 28 4C B8 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023C1FB83770, 16 bytes long.
 Data: < L&#184; <           > 00 4C B8 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023C1FB6D8D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000023C1FB83F40, 16 bytes long.
 Data: <&#248;&#238;&#182; <           > F8 EE B6 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023C1FB80A90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000023C1FB83A90, 16 bytes long.
 Data: <&#208;&#238;&#182; <           > D0 EE B6 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023C1FB836D0, 16 bytes long.
 Data: <&#168;&#238;&#182; <           > A8 EE B6 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023C1FB841C0, 16 bytes long.
 Data: < &#238;&#182; <           > 80 EE B6 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023C1FB840D0, 16 bytes long.
 Data: <X&#238;&#182; <           > 58 EE B6 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023C1FB83680, 16 bytes long.
 Data: <0&#238;&#182; <           > 30 EE B6 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023C1FB84490, 16 bytes long.
 Data: < &#238;&#182; <           > 08 EE B6 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023C1FB80FD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000023C1FB83900, 16 bytes long.
 Data: <&#224;&#237;&#182; <           > E0 ED B6 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023C1FB6EDE0, 320 bytes long.
 Data: < 9&#184; <   &#208; &#184; <   > 00 39 B8 1F 3C 02 00 00 D0 0F B8 1F 3C 02 00 00 
{272} normal block at 0x0000023C1FB84120, 16 bytes long.
 Data: <&#224;K&#184; <           > E0 4B B8 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023C1FB84170, 16 bytes long.
 Data: <&#184;K&#184; <           > B8 4B B8 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023C1FB806D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000023C1FB83630, 16 bytes long.
 Data: < K&#184; <           > 90 4B B8 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023C1FB80C70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000023C1FB83D60, 16 bytes long.
 Data: <&#216;J&#184; <           > D8 4A B8 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023C1FB83C70, 16 bytes long.
 Data: <&#176;J&#184; <           > B0 4A B8 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023C1FB839A0, 16 bytes long.
 Data: < J&#184; <           > 88 4A B8 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023C1FB84440, 16 bytes long.
 Data: <`J&#184; <           > 60 4A B8 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023C1FB83F90, 16 bytes long.
 Data: <8J&#184; <           > 38 4A B8 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023C1FB837C0, 16 bytes long.
 Data: < J&#184; <           > 10 4A B8 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023C1FB83D10, 16 bytes long.
 Data: <&#160;&#194;&#182; <           > A0 C2 B6 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023C1FB6C2A0, 40 bytes long.
 Data: < =&#184; <   &#224;7&#147;!<   > 10 3D B8 1F 3C 02 00 00 E0 37 93 21 3C 02 00 00 
{258} normal block at 0x0000023C1FB84030, 16 bytes long.
 Data: <&#240;I&#184; <           > F0 49 B8 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023C1FB84080, 16 bytes long.
 Data: <&#200;I&#184; <           > C8 49 B8 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023C1FB80670, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000023C1FB83FE0, 16 bytes long.
 Data: <&#160;I&#184; <           > A0 49 B8 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023C1FB849A0, 992 bytes long.
 Data: <&#224;?&#184; <   p &#184; <   > E0 3F B8 1F 3C 02 00 00 70 06 B8 1F 3C 02 00 00 
{90} normal block at 0x0000023C1FB808B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000023C1FB7D4B0, 16 bytes long.
 Data: < &#251;&#182; <           > 10 FB B6 1F 3C 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000023C1FB6FB10, 40 bytes long.
 Data: <&#176;&#212;&#183; <   &#176; &#184; <   > B0 D4 B7 1F 3C 02 00 00 B0 08 B8 1F 3C 02 00 00 
{67} normal block at 0x0000023C1FB7D460, 16 bytes long.
 Data: < &#234;&#188; &#247;           > 80 EA BC 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023C1FB7D9B0, 16 bytes long.
 Data: <@&#233;&#188; &#247;           > 40 E9 BC 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023C1FB7CF60, 16 bytes long.
 Data: <&#248;W&#185; &#247;           > F8 57 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023C1FB7CD80, 16 bytes long.
 Data: <&#216;W&#185; &#247;           > D8 57 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023C1FB7D550, 16 bytes long.
 Data: <P &#185; &#247;           > 50 04 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023C1FB7D280, 16 bytes long.
 Data: <0 &#185; &#247;           > 30 04 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023C1FB7CC90, 16 bytes long.
 Data: <&#224; &#185; &#247;           > E0 02 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023C1FB7D410, 16 bytes long.
 Data: <  &#185; &#247;           > 10 04 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023C1FB7D640, 16 bytes long.
 Data: <p &#185; &#247;           > 70 04 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023C1FB7D960, 16 bytes long.
 Data: < &#192;&#183; &#247;           > 18 C0 B7 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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