Task 38582708

Name PFKFB3_A28_A07_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND2719_0
Workunit 31546976
Created 13 Dec 2025, 10:09:32 UTC
Sent 13 Dec 2025, 10:09:33 UTC
Report deadline 18 Dec 2025, 10:09:33 UTC
Received 13 Dec 2025, 22:04:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 495923
Run time 4 hours 10 min 33 sec
CPU time 4 hours 10 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,903.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 826.16 MB
Peak swap size 10.09 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:54:41 (45112): wrapper (7.9.26016): starting
11:54:41 (45112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A07_0.pdb
QB_A28_A07_0.xml
QB_A28_A07_equil.pdb
QB_A28_A07.inpcrd
QB_A28_A07_input.yaml
QB_A28_A07_mdlambda.pdb
QB_A28_A07_min.pdb
QB_A28_A07_npt.pdb
QB_A28_A07.pdb
QB_A28_A07.prmtop
QB_A28_A07_sys.xml
QB_A28_A07_therm.pdb
run.bat
run.sh
11:54:43 (45112): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:54:43 (45112): 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
16:00:12 (45112): C:/Windows/system32/cmd.exe exited; CPU time 15033.031250
16:00:12 (45112): 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: 335872717 bytes.
Dumping objects ->
{3835285} normal block at 0x0000023020A1AA90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x0000023020A1ADA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x0000023020A1ACC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835252} normal block at 0x0000023020A1B350, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x0000023020A1B4A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835210} normal block at 0x0000023022769A80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x0000023022780B50, 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) : {3835196} normal block at 0x00000230209EDC50, 8 bytes long.
 Data: <  &#156; 0   > 00 00 9C 20 30 02 00 00 
{3834577} normal block at 0x0000023022780D60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833975} normal block at 0x00000230209EDE30, 8 bytes long.
 Data: <&#208;&#216;&#172; 0   > D0 D8 AC 20 30 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x00000230209E1AF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000230209E2520, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x00000230209F7720, 16 bytes long.
 Data: <h&#132;&#159; 0           > 68 84 9F 20 30 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000230209F7C20, 16 bytes long.
 Data: <@&#132;&#159; 0           > 40 84 9F 20 30 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000230209F0330, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x00000230209F7180, 16 bytes long.
 Data: < &#132;&#159; 0           > 18 84 9F 20 30 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000230209F80D0, 16 bytes long.
 Data: <&#240;&#131;&#159; 0           > F0 83 9F 20 30 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000230209F8080, 16 bytes long.
 Data: <&#200;&#131;&#159; 0           > C8 83 9F 20 30 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000230209F74A0, 16 bytes long.
 Data: <&#160;&#131;&#159; 0           > A0 83 9F 20 30 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000230209F2510, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x00000230209F7F90, 16 bytes long.
 Data: <&#216;&#242;  0           > D8 F2 9D 20 30 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000230209F0390, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x00000230209F7E00, 16 bytes long.
 Data: <&#176;&#242;  0           > B0 F2 9D 20 30 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000230209F7EF0, 16 bytes long.
 Data: < &#242;  0           > 88 F2 9D 20 30 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000230209F7450, 16 bytes long.
 Data: <`&#242;  0           > 60 F2 9D 20 30 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000230209F7540, 16 bytes long.
 Data: <8&#242;  0           > 38 F2 9D 20 30 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000230209F7400, 16 bytes long.
 Data: < &#242;  0           > 10 F2 9D 20 30 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000230209F7B80, 16 bytes long.
 Data: <&#232;&#241;  0           > E8 F1 9D 20 30 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000230209F0270, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x00000230209F7630, 16 bytes long.
 Data: <&#192;&#241;  0           > C0 F1 9D 20 30 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000230209DF1C0, 320 bytes long.
 Data: <0v&#159; 0   p &#159; 0   > 30 76 9F 20 30 02 00 00 70 02 9F 20 30 02 00 00 
{283} normal block at 0x00000230209F7310, 16 bytes long.
 Data: < &#131;&#159; 0           > 80 83 9F 20 30 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000230209F7D10, 16 bytes long.
 Data: <X&#131;&#159; 0           > 58 83 9F 20 30 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000230209F0090, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x00000230209F7BD0, 16 bytes long.
 Data: <0&#131;&#159; 0           > 30 83 9F 20 30 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000230209F0150, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x00000230209F7C70, 16 bytes long.
 Data: <x&#130;&#159; 0           > 78 82 9F 20 30 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000230209F75E0, 16 bytes long.
 Data: <P&#130;&#159; 0           > 50 82 9F 20 30 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000230209F7FE0, 16 bytes long.
 Data: <(&#130;&#159; 0           > 28 82 9F 20 30 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000230209F7CC0, 16 bytes long.
 Data: < &#130;&#159; 0           > 00 82 9F 20 30 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000230209F72C0, 16 bytes long.
 Data: <&#216; &#159; 0           > D8 81 9F 20 30 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000230209F76D0, 16 bytes long.
 Data: <&#176; &#159; 0           > B0 81 9F 20 30 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000230209F7810, 16 bytes long.
 Data: < "&#159; 0           > 00 22 9F 20 30 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000230209F2200, 40 bytes long.
 Data: < x&#159; 0    &#154;v"0   > 10 78 9F 20 30 02 00 00 80 9A 76 22 30 02 00 00 
{269} normal block at 0x00000230209F7590, 16 bytes long.
 Data: <  &#159; 0           > 90 81 9F 20 30 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000230209F74F0, 16 bytes long.
 Data: <h &#159; 0           > 68 81 9F 20 30 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000230209F0210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x00000230209F7F40, 16 bytes long.
 Data: <@ &#159; 0           > 40 81 9F 20 30 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000230209F8140, 992 bytes long.
 Data: <@ &#159; 0     &#159; 0   > 40 7F 9F 20 30 02 00 00 10 02 9F 20 30 02 00 00 
{101} normal block at 0x00000230209F03F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x00000230209EE060, 16 bytes long.
 Data: <&#208; &#159; 0           > D0 1F 9F 20 30 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x00000230209F1FD0, 40 bytes long.
 Data: <`&#224;&#158; 0   &#240; &#159; 0   > 60 E0 9E 20 30 02 00 00 F0 03 9F 20 30 02 00 00 
{78} normal block at 0x00000230209EE5B0, 16 bytes long.
 Data: < &#234;H&#218;&#247;           > 80 EA 48 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000230209EDDE0, 16 bytes long.
 Data: <@&#233;H&#218;&#247;           > 40 E9 48 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000230209EE100, 16 bytes long.
 Data: <&#248;WE&#218;&#247;           > F8 57 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000230209EE650, 16 bytes long.
 Data: <&#216;WE&#218;&#247;           > D8 57 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000230209EDCF0, 16 bytes long.
 Data: <P E&#218;&#247;           > 50 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000230209EDBB0, 16 bytes long.
 Data: <0 E&#218;&#247;           > 30 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000230209EE560, 16 bytes long.
 Data: <&#224; E&#218;&#247;           > E0 02 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000230209EDA70, 16 bytes long.
 Data: <  E&#218;&#247;           > 10 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000230209EE2E0, 16 bytes long.
 Data: <p E&#218;&#247;           > 70 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000230209EE0B0, 16 bytes long.
 Data: < &#192;C&#218;&#247;           > 18 C0 43 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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