Task 38582737

Name PFKFB3_A13_A36_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND7134_0
Workunit 31547002
Created 13 Dec 2025, 10:48:10 UTC
Sent 13 Dec 2025, 10:48:20 UTC
Report deadline 18 Dec 2025, 10:48:20 UTC
Received 14 Dec 2025, 6:48:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629467
Run time 13 hours 50 min 27 sec
CPU time 12 hours 43 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,190.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 747.20 MB
Peak swap size 5.34 GB
Peak disk usage 3.80 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:56:50 (12952): wrapper (7.9.26016): starting
08:56:50 (12952): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A36_0.pdb
QB_A13_A36_0.xml
QB_A13_A36_equil.pdb
QB_A13_A36.inpcrd
QB_A13_A36_input.yaml
QB_A13_A36_mdlambda.pdb
QB_A13_A36_min.pdb
QB_A13_A36_npt.pdb
QB_A13_A36.pdb
QB_A13_A36.prmtop
QB_A13_A36_sys.xml
QB_A13_A36_therm.pdb
run.bat
run.sh
08:56:54 (12952): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:56:54 (12952): 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
22:44:21 (12952): C:/Windows/system32/cmd.exe exited; CPU time 45829.312500
22:44:21 (12952): 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: 760159839 bytes.
Dumping objects ->
{3835228} normal block at 0x0000022AA6F2D760, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x0000022AA52E4DE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000022AA52E4D00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x0000022AA52E4F30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000022AA52E5400, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x0000022AA6F79CB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x0000022AA534A4B0, 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) : {3835139} normal block at 0x0000022AA52DE060, 8 bytes long.
 Data: <  n&#165;*   > 00 00 6E A5 2A 02 00 00 
{3834539} normal block at 0x0000022AA534AF40, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000022AA52DDF70, 8 bytes long.
 Data: <&#208;&#215;,&#165;*   > D0 D7 2C A5 2A 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022AA52D0E40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022AA52D1EF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000022AA52E5CD0, 16 bytes long.
 Data: <&#248;k.&#165;*           > F8 6B 2E A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022AA52E6310, 16 bytes long.
 Data: <&#208;k.&#165;*           > D0 6B 2E A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022AA52E18C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000022AA52E5BE0, 16 bytes long.
 Data: <&#168;k.&#165;*           > A8 6B 2E A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022AA52E6630, 16 bytes long.
 Data: < k.&#165;*           > 80 6B 2E A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022AA52E62C0, 16 bytes long.
 Data: <Xk.&#165;*           > 58 6B 2E A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022AA52E6180, 16 bytes long.
 Data: <0k.&#165;*           > 30 6B 2E A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022AA52E5320, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000022AA52E6130, 16 bytes long.
 Data: <(&#243;,&#165;*           > 28 F3 2C A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022AA52E1B00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000022AA52E6270, 16 bytes long.
 Data: < &#243;,&#165;*           > 00 F3 2C A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022AA52E67C0, 16 bytes long.
 Data: <&#216;&#242;,&#165;*           > D8 F2 2C A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022AA52E5A00, 16 bytes long.
 Data: <&#176;&#242;,&#165;*           > B0 F2 2C A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022AA52E5FA0, 16 bytes long.
 Data: < &#242;,&#165;*           > 88 F2 2C A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022AA52E5C80, 16 bytes long.
 Data: <`&#242;,&#165;*           > 60 F2 2C A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022AA52E59B0, 16 bytes long.
 Data: <8&#242;,&#165;*           > 38 F2 2C A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022AA52E1980, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000022AA52E5EB0, 16 bytes long.
 Data: < &#242;,&#165;*           > 10 F2 2C A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022AA52CF210, 320 bytes long.
 Data: <&#176;^.&#165;*     .&#165;*   > B0 5E 2E A5 2A 02 00 00 80 19 2E A5 2A 02 00 00 
{274} normal block at 0x0000022AA52E66D0, 16 bytes long.
 Data: < k.&#165;*           > 10 6B 2E A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022AA52E5D70, 16 bytes long.
 Data: <&#232;j.&#165;*           > E8 6A 2E A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022AA52E1740, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000022AA52E5F50, 16 bytes long.
 Data: <&#192;j.&#165;*           > C0 6A 2E A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022AA52E12C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000022AA52E5B90, 16 bytes long.
 Data: < j.&#165;*           > 08 6A 2E A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022AA52E5E60, 16 bytes long.
 Data: <&#224;i.&#165;*           > E0 69 2E A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022AA52E6220, 16 bytes long.
 Data: <&#184;i.&#165;*           > B8 69 2E A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022AA52E60E0, 16 bytes long.
 Data: < i.&#165;*           > 90 69 2E A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022AA52E5F00, 16 bytes long.
 Data: <hi.&#165;*           > 68 69 2E A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022AA52E6090, 16 bytes long.
 Data: <@i.&#165;*           > 40 69 2E A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022AA52E5960, 16 bytes long.
 Data: <&#208;Q.&#165;*           > D0 51 2E A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022AA52E51D0, 40 bytes long.
 Data: <`Y.&#165;*   &#176;&#156;&#247;&#166;*   > 60 59 2E A5 2A 02 00 00 B0 9C F7 A6 2A 02 00 00 
{260} normal block at 0x0000022AA52E5D20, 16 bytes long.
 Data: < i.&#165;*           > 20 69 2E A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022AA52E5E10, 16 bytes long.
 Data: <&#248;h.&#165;*           > F8 68 2E A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022AA52E1140, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000022AA52E6450, 16 bytes long.
 Data: <&#208;h.&#165;*           > D0 68 2E A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022AA52E68D0, 992 bytes long.
 Data: <Pd.&#165;*   @ .&#165;*   > 50 64 2E A5 2A 02 00 00 40 11 2E A5 2A 02 00 00 
{92} normal block at 0x0000022AA52E14A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000022AA52DD660, 16 bytes long.
 Data: <&#192;&#229;,&#165;*           > C0 E5 2C A5 2A 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022AA52CE5C0, 40 bytes long.
 Data: <`&#214;-&#165;*   &#160; .&#165;*   > 60 D6 2D A5 2A 02 00 00 A0 14 2E A5 2A 02 00 00 
{69} normal block at 0x0000022AA52DE010, 16 bytes long.
 Data: < &#234; &#187;&#247;           > 80 EA 81 BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022AA52DDF20, 16 bytes long.
 Data: <@&#233; &#187;&#247;           > 40 E9 81 BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022AA52DDE30, 16 bytes long.
 Data: <&#248;W~&#187;&#247;           > F8 57 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022AA52DD250, 16 bytes long.
 Data: <&#216;W~&#187;&#247;           > D8 57 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022AA52DDD90, 16 bytes long.
 Data: <P ~&#187;&#247;           > 50 04 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022AA52DD610, 16 bytes long.
 Data: <0 ~&#187;&#247;           > 30 04 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022AA52DDFC0, 16 bytes long.
 Data: <&#224; ~&#187;&#247;           > E0 02 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022AA52DDDE0, 16 bytes long.
 Data: <  ~&#187;&#247;           > 10 04 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022AA52DD340, 16 bytes long.
 Data: <p ~&#187;&#247;           > 70 04 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022AA52DDD40, 16 bytes long.
 Data: < &#192;|&#187;&#247;           > 18 C0 7C BB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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