Task 38581126

Name PFKFB3_A17_A37_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND7066_0
Workunit 31545652
Created 12 Dec 2025, 10:35:22 UTC
Sent 12 Dec 2025, 10:35:29 UTC
Report deadline 17 Dec 2025, 10:35:29 UTC
Received 13 Dec 2025, 3:54:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 590887
Run time 7 hours 47 min 59 sec
CPU time 7 hours 33 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,980.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.70 MB
Peak swap size 5.41 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:33:11 (10628): wrapper (7.9.26016): starting
13:33:11 (10628): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A37_0.pdb
QB_A17_A37_0.xml
QB_A17_A37_equil.pdb
QB_A17_A37.inpcrd
QB_A17_A37_input.yaml
QB_A17_A37_mdlambda.pdb
QB_A17_A37_min.pdb
QB_A17_A37_npt.pdb
QB_A17_A37.pdb
QB_A17_A37.prmtop
QB_A17_A37_sys.xml
QB_A17_A37_therm.pdb
run.bat
run.sh
13:33:14 (10628): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:33:14 (10628): 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 'E:\ProgramData\BOINC\slots\11\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 'E:\ProgramData\BOINC\slots\11\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
21:19:10 (10628): C:/Windows/system32/cmd.exe exited; CPU time 27200.203125
21:19:10 (10628): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 410816611 bytes.
Dumping objects ->
{3835287} normal block at 0x0000028760FE9BA0, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x0000028760FE9D60, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000028760FEA460, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835254} normal block at 0x0000028760FE99E0, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x0000028760FE9F90, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835212} normal block at 0x0000028762C3C560, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x000002876101E900, 141 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) : {3835198} normal block at 0x0000028760FBE700, 8 bytes long.
 Data: <  &#172;b&#135;   > 00 00 AC 62 87 02 00 00 
{3834572} normal block at 0x000002876101E9D0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000028760FBEA70, 8 bytes long.
 Data: <&#192;&#222;&#250;`&#135;   > C0 DE FA 60 87 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000028760FB1030, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000028760FB2D30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000028760FC6D80, 16 bytes long.
 Data: <&#168;w&#252;`&#135;           > A8 77 FC 60 87 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000028760FC6830, 16 bytes long.
 Data: < w&#252;`&#135;           > 80 77 FC 60 87 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028760FC0DF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000028760FC7230, 16 bytes long.
 Data: <Xw&#252;`&#135;           > 58 77 FC 60 87 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028760FC71E0, 16 bytes long.
 Data: <0w&#252;`&#135;           > 30 77 FC 60 87 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028760FC6CE0, 16 bytes long.
 Data: < w&#252;`&#135;           > 08 77 FC 60 87 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028760FC6F10, 16 bytes long.
 Data: <&#224;v&#252;`&#135;           > E0 76 FC 60 87 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028760FC2A80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000028760FC7190, 16 bytes long.
 Data: <&#248; &#251;`&#135;           > F8 0E FB 60 87 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028760FC05B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000028760FC6C40, 16 bytes long.
 Data: <&#208; &#251;`&#135;           > D0 0E FB 60 87 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028760FC67E0, 16 bytes long.
 Data: <&#168; &#251;`&#135;           > A8 0E FB 60 87 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028760FC6BA0, 16 bytes long.
 Data: <  &#251;`&#135;           > 80 0E FB 60 87 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028760FC6B50, 16 bytes long.
 Data: <X &#251;`&#135;           > 58 0E FB 60 87 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028760FC6740, 16 bytes long.
 Data: <0 &#251;`&#135;           > 30 0E FB 60 87 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028760FC6790, 16 bytes long.
 Data: <  &#251;`&#135;           > 08 0E FB 60 87 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028760FC0970, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000028760FC6C90, 16 bytes long.
 Data: <&#224; &#251;`&#135;           > E0 0D FB 60 87 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028760FB0DE0, 320 bytes long.
 Data: < l&#252;`&#135;   p	&#252;`&#135;   > 90 6C FC 60 87 02 00 00 70 09 FC 60 87 02 00 00 
{277} normal block at 0x0000028760FC66A0, 16 bytes long.
 Data: <&#192;v&#252;`&#135;           > C0 76 FC 60 87 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028760FC7280, 16 bytes long.
 Data: < v&#252;`&#135;           > 98 76 FC 60 87 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028760FC0370, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000028760FC6BF0, 16 bytes long.
 Data: <pv&#252;`&#135;           > 70 76 FC 60 87 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028760FC06D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000028760FC6A10, 16 bytes long.
 Data: <&#184;u&#252;`&#135;           > B8 75 FC 60 87 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028760FC6B00, 16 bytes long.
 Data: < u&#252;`&#135;           > 90 75 FC 60 87 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028760FC65B0, 16 bytes long.
 Data: <hu&#252;`&#135;           > 68 75 FC 60 87 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028760FC7370, 16 bytes long.
 Data: <@u&#252;`&#135;           > 40 75 FC 60 87 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028760FC6F60, 16 bytes long.
 Data: < u&#252;`&#135;           > 18 75 FC 60 87 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028760FC6650, 16 bytes long.
 Data: <&#240;t&#252;`&#135;           > F0 74 FC 60 87 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028760FC7050, 16 bytes long.
 Data: <@,&#252;`&#135;           > 40 2C FC 60 87 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028760FC2C40, 40 bytes long.
 Data: <Pp&#252;`&#135;   `&#197;&#195;b&#135;   > 50 70 FC 60 87 02 00 00 60 C5 C3 62 87 02 00 00 
{263} normal block at 0x0000028760FC6D30, 16 bytes long.
 Data: <&#208;t&#252;`&#135;           > D0 74 FC 60 87 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028760FC72D0, 16 bytes long.
 Data: <&#168;t&#252;`&#135;           > A8 74 FC 60 87 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028760FC0C70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000028760FC6E70, 16 bytes long.
 Data: < t&#252;`&#135;           > 80 74 FC 60 87 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028760FC7480, 992 bytes long.
 Data: <pn&#252;`&#135;   p &#252;`&#135;   > 70 6E FC 60 87 02 00 00 70 0C FC 60 87 02 00 00 
{95} normal block at 0x0000028760FC0910, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000028760FBEBB0, 16 bytes long.
 Data: <p.&#252;`&#135;           > 70 2E FC 60 87 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000028760FC2E70, 40 bytes long.
 Data: <&#176;&#235;&#251;`&#135;    	&#252;`&#135;   > B0 EB FB 60 87 02 00 00 10 09 FC 60 87 02 00 00 
{72} normal block at 0x0000028760FBE200, 16 bytes long.
 Data: < &#234;&#161; &#247;           > 80 EA A1 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000028760FBE1B0, 16 bytes long.
 Data: <@&#233;&#161; &#247;           > 40 E9 A1 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000028760FBE070, 16 bytes long.
 Data: <&#248;W&#158; &#247;           > F8 57 9E 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028760FBE160, 16 bytes long.
 Data: <&#216;W&#158; &#247;           > D8 57 9E 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028760FBE610, 16 bytes long.
 Data: <P &#158; &#247;           > 50 04 9E 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028760FBE020, 16 bytes long.
 Data: <0 &#158; &#247;           > 30 04 9E 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028760FBE0C0, 16 bytes long.
 Data: <&#224; &#158; &#247;           > E0 02 9E 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028760FBE9D0, 16 bytes long.
 Data: <  &#158; &#247;           > 10 04 9E 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028760FBDD50, 16 bytes long.
 Data: <p &#158; &#247;           > 70 04 9E 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028760FBDFD0, 16 bytes long.
 Data: < &#192;&#156; &#247;           > 18 C0 9C 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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