Task 38582473

Name PFKFB3_A12_A35_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND5908_0
Workunit 31546782
Created 13 Dec 2025, 5:38:29 UTC
Sent 13 Dec 2025, 5:38:33 UTC
Report deadline 18 Dec 2025, 5:38:33 UTC
Received 13 Dec 2025, 13:45:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 585156
Run time 7 hours 40 min 57 sec
CPU time 7 hours 40 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 43,947.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 788.21 MB
Peak swap size 7.10 GB
Peak disk usage 3.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:55:27 (37148): wrapper (7.9.26016): starting
06:55:27 (37148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A35_0.pdb
QB_A12_A35_0.xml
QB_A12_A35_equil.pdb
QB_A12_A35.inpcrd
QB_A12_A35_input.yaml
QB_A12_A35_mdlambda.pdb
QB_A12_A35_min.pdb
QB_A12_A35_npt.pdb
QB_A12_A35.pdb
QB_A12_A35.prmtop
QB_A12_A35_sys.xml
QB_A12_A35_therm.pdb
run.bat
run.sh
06:55:31 (37148): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:55:31 (37148): 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\2\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\2\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
14:35:22 (37148): C:/Windows/system32/cmd.exe exited; CPU time 27656.250000
14:35:22 (37148): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 567999816 bytes.
Dumping objects ->
{3835239} normal block at 0x0000019FDA268AA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000019FDA269600, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x0000019FDA2690C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835206} normal block at 0x0000019FDA268BF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x0000019FD86DDB10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835164} normal block at 0x0000019FDA2DEEC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x0000019FDA260ED0, 85 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) : {3835150} normal block at 0x0000019FD86D7200, 8 bytes long.
 Data: <  k&#216;&#159;   > 00 00 6B D8 9F 01 00 00 
{3834544} normal block at 0x0000019FDA260610, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000019FD86D74D0, 8 bytes long.
 Data: <&#176;z&&#218;&#159;   > B0 7A 26 DA 9F 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000019FD86E3FC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000019FD86C6110, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000019FD86E5A50, 16 bytes long.
 Data: <&#184;`n&#216;&#159;           > B8 60 6E D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019FD86E5A00, 16 bytes long.
 Data: < `n&#216;&#159;           > 90 60 6E D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019FD86DC080, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000019FD86E59B0, 16 bytes long.
 Data: <h`n&#216;&#159;           > 68 60 6E D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019FD86E5960, 16 bytes long.
 Data: <@`n&#216;&#159;           > 40 60 6E D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019FD86E4E70, 16 bytes long.
 Data: < `n&#216;&#159;           > 18 60 6E D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019FD86E5C80, 16 bytes long.
 Data: <&#240;_n&#216;&#159;           > F0 5F 6E D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019FD86DDB80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000019FD86E5C30, 16 bytes long.
 Data: <&#168;`l&#216;&#159;           > A8 60 6C D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019FD86DC440, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000019FD86E5230, 16 bytes long.
 Data: < `l&#216;&#159;           > 80 60 6C D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019FD86E4DD0, 16 bytes long.
 Data: <X`l&#216;&#159;           > 58 60 6C D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019FD86E4E20, 16 bytes long.
 Data: <0`l&#216;&#159;           > 30 60 6C D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019FD86E58C0, 16 bytes long.
 Data: < `l&#216;&#159;           > 08 60 6C D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019FD86E5410, 16 bytes long.
 Data: <&#224;_l&#216;&#159;           > E0 5F 6C D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019FD86E5B40, 16 bytes long.
 Data: <&#184;_l&#216;&#159;           > B8 5F 6C D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019FD86DC320, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000019FD86E5870, 16 bytes long.
 Data: < _l&#216;&#159;           > 90 5F 6C D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019FD86C5F90, 320 bytes long.
 Data: <pXn&#216;&#159;    &#195;m&#216;&#159;   > 70 58 6E D8 9F 01 00 00 20 C3 6D D8 9F 01 00 00 
{276} normal block at 0x0000019FD86E51E0, 16 bytes long.
 Data: <&#208;_n&#216;&#159;           > D0 5F 6E D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019FD86E56E0, 16 bytes long.
 Data: <&#168;_n&#216;&#159;           > A8 5F 6E D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019FD86DC6E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000019FD86E57D0, 16 bytes long.
 Data: < _n&#216;&#159;           > 80 5F 6E D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019FD86DC620, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000019FD86E5000, 16 bytes long.
 Data: <&#200;^n&#216;&#159;           > C8 5E 6E D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019FD86E5AA0, 16 bytes long.
 Data: <&#160;^n&#216;&#159;           > A0 5E 6E D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019FD86E5690, 16 bytes long.
 Data: <x^n&#216;&#159;           > 78 5E 6E D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019FD86E5550, 16 bytes long.
 Data: <P^n&#216;&#159;           > 50 5E 6E D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019FD86E55A0, 16 bytes long.
 Data: <(^n&#216;&#159;           > 28 5E 6E D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019FD86E4FB0, 16 bytes long.
 Data: < ^n&#216;&#159;           > 00 5E 6E D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019FD86E52D0, 16 bytes long.
 Data: <&#208;&#220;m&#216;&#159;           > D0 DC 6D D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019FD86DDCD0, 40 bytes long.
 Data: <&#208;Rn&#216;&#159;   &#192;&#238;-&#218;&#159;   > D0 52 6E D8 9F 01 00 00 C0 EE 2D DA 9F 01 00 00 
{262} normal block at 0x0000019FD86E54B0, 16 bytes long.
 Data: <&#224;]n&#216;&#159;           > E0 5D 6E D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019FD86E5190, 16 bytes long.
 Data: <&#184;]n&#216;&#159;           > B8 5D 6E D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019FD86DBD80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000019FD86E5320, 16 bytes long.
 Data: < ]n&#216;&#159;           > 90 5D 6E D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019FD86E5D90, 992 bytes long.
 Data: < Sn&#216;&#159;    &#189;m&#216;&#159;   > 20 53 6E D8 9F 01 00 00 80 BD 6D D8 9F 01 00 00 
{94} normal block at 0x0000019FD86DC200, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000019FD86D6F30, 16 bytes long.
 Data: <`&#220;m&#216;&#159;           > 60 DC 6D D8 9F 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000019FD86DDC60, 40 bytes long.
 Data: <0om&#216;&#159;    &#194;m&#216;&#159;   > 30 6F 6D D8 9F 01 00 00 00 C2 6D D8 9F 01 00 00 
{71} normal block at 0x0000019FD86D6E90, 16 bytes long.
 Data: < &#234;&#190;&#167;&#246;           > 80 EA BE A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019FD86D6D00, 16 bytes long.
 Data: <@&#233;&#190;&#167;&#246;           > 40 E9 BE A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019FD86D6B70, 16 bytes long.
 Data: <&#248;W&#187;&#167;&#246;           > F8 57 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019FD86D7110, 16 bytes long.
 Data: <&#216;W&#187;&#167;&#246;           > D8 57 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019FD86D6CB0, 16 bytes long.
 Data: <P &#187;&#167;&#246;           > 50 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019FD86D70C0, 16 bytes long.
 Data: <0 &#187;&#167;&#246;           > 30 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019FD86D77F0, 16 bytes long.
 Data: <&#224; &#187;&#167;&#246;           > E0 02 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019FD86D6C60, 16 bytes long.
 Data: <  &#187;&#167;&#246;           > 10 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019FD86D7390, 16 bytes long.
 Data: <p &#187;&#167;&#246;           > 70 04 BB A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019FD86D6C10, 16 bytes long.
 Data: < &#192;&#185;&#167;&#246;           > 18 C0 B9 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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