Task 38582069

Name PFKFB3_A12_A35_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND5908_0
Workunit 31546438
Created 12 Dec 2025, 20:15:46 UTC
Sent 12 Dec 2025, 20:15:50 UTC
Report deadline 17 Dec 2025, 20:15:50 UTC
Received 13 Dec 2025, 5:38:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 585156
Run time 7 hours 3 min 33 sec
CPU time 7 hours 3 min 33 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 787.29 MB
Peak swap size 7.10 GB
Peak disk usage 3.67 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:25:44 (32944): wrapper (7.9.26016): starting
23:25:44 (32944): 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
23:25:47 (32944): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:25:47 (32944): 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\4\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\4\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
06:28:10 (32944): C:/Windows/system32/cmd.exe exited; CPU time 25413.765625
06:28:10 (32944): 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: 527627898 bytes.
Dumping objects ->
{3835239} normal block at 0x0000024AB6AF8EE0, 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 0x0000024AB6AF8850, 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 0x0000024AB6AF89A0, 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 0x0000024AB6AF8D90, 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 0x0000024AB4FCDC50, 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 0x0000024AB6B6E440, 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 0x0000024AB6AF04D0, 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 0x0000024AB4FC7100, 8 bytes long.
 Data: <  &#248;&#180;J   > 00 00 F8 B4 4A 02 00 00 
{3834544} normal block at 0x0000024AB6AF09D0, 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 0x0000024AB4FC6C50, 8 bytes long.
 Data: < &#235; &#181;J   > 80 EB 0A B5 4A 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000024AB4FD3FB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024AB4FB6110, 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 0x0000024AB4FD5C20, 16 bytes long.
 Data: <&#168;`&#253;&#180;J           > A8 60 FD B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024AB4FD55E0, 16 bytes long.
 Data: < `&#253;&#180;J           > 80 60 FD B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024AB4FCC7F0, 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 0x0000024AB4FD4EB0, 16 bytes long.
 Data: <X`&#253;&#180;J           > 58 60 FD B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024AB4FD5590, 16 bytes long.
 Data: <0`&#253;&#180;J           > 30 60 FD B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024AB4FD5040, 16 bytes long.
 Data: < `&#253;&#180;J           > 08 60 FD B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024AB4FD4F00, 16 bytes long.
 Data: <&#224;_&#253;&#180;J           > E0 5F FD B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024AB4FCD940, 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 0x0000024AB4FD5B80, 16 bytes long.
 Data: <&#168;`&#251;&#180;J           > A8 60 FB B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024AB4FCBC50, 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 0x0000024AB4FD59F0, 16 bytes long.
 Data: < `&#251;&#180;J           > 80 60 FB B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024AB4FD5540, 16 bytes long.
 Data: <X`&#251;&#180;J           > 58 60 FB B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024AB4FD54A0, 16 bytes long.
 Data: <0`&#251;&#180;J           > 30 60 FB B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024AB4FD5310, 16 bytes long.
 Data: < `&#251;&#180;J           > 08 60 FB B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024AB4FD4DC0, 16 bytes long.
 Data: <&#224;_&#251;&#180;J           > E0 5F FB B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024AB4FD5400, 16 bytes long.
 Data: <&#184;_&#251;&#180;J           > B8 5F FB B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024AB4FCC1F0, 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 0x0000024AB4FD5450, 16 bytes long.
 Data: < _&#251;&#180;J           > 90 5F FB B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024AB4FB5F90, 320 bytes long.
 Data: <PT&#253;&#180;J   &#240;&#193;&#252;&#180;J   > 50 54 FD B4 4A 02 00 00 F0 C1 FC B4 4A 02 00 00 
{276} normal block at 0x0000024AB4FD53B0, 16 bytes long.
 Data: <&#192;_&#253;&#180;J           > C0 5F FD B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024AB4FD5770, 16 bytes long.
 Data: < _&#253;&#180;J           > 98 5F FD B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024AB4FCBFB0, 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 0x0000024AB4FD5CC0, 16 bytes long.
 Data: <p_&#253;&#180;J           > 70 5F FD B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024AB4FCBF50, 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 0x0000024AB4FD58B0, 16 bytes long.
 Data: <&#184;^&#253;&#180;J           > B8 5E FD B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024AB4FD5950, 16 bytes long.
 Data: < ^&#253;&#180;J           > 90 5E FD B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024AB4FD5090, 16 bytes long.
 Data: <h^&#253;&#180;J           > 68 5E FD B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024AB4FD5810, 16 bytes long.
 Data: <@^&#253;&#180;J           > 40 5E FD B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024AB4FD5270, 16 bytes long.
 Data: < ^&#253;&#180;J           > 18 5E FD B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024AB4FD4FF0, 16 bytes long.
 Data: <&#240;]&#253;&#180;J           > F0 5D FD B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024AB4FD56D0, 16 bytes long.
 Data: <0&#221;&#252;&#180;J           > 30 DD FC B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024AB4FCDD30, 40 bytes long.
 Data: <&#208;V&#253;&#180;J   @&#228;&#182;&#182;J   > D0 56 FD B4 4A 02 00 00 40 E4 B6 B6 4A 02 00 00 
{262} normal block at 0x0000024AB4FD5900, 16 bytes long.
 Data: <&#208;]&#253;&#180;J           > D0 5D FD B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024AB4FD54F0, 16 bytes long.
 Data: <&#168;]&#253;&#180;J           > A8 5D FD B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024AB4FCC6D0, 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 0x0000024AB4FD5C70, 16 bytes long.
 Data: < ]&#253;&#180;J           > 80 5D FD B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024AB4FD5D80, 992 bytes long.
 Data: <p\&#253;&#180;J   &#208;&#198;&#252;&#180;J   > 70 5C FD B4 4A 02 00 00 D0 C6 FC B4 4A 02 00 00 
{94} normal block at 0x0000024AB4FCC550, 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 0x0000024AB4FC74C0, 16 bytes long.
 Data: <&#192;&#220;&#252;&#180;J           > C0 DC FC B4 4A 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000024AB4FCDCC0, 40 bytes long.
 Data: <&#192;t&#252;&#180;J   P&#197;&#252;&#180;J   > C0 74 FC B4 4A 02 00 00 50 C5 FC B4 4A 02 00 00 
{71} normal block at 0x0000024AB4FC79C0, 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 0x0000024AB4FC7420, 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 0x0000024AB4FC7010, 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 0x0000024AB4FC7650, 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 0x0000024AB4FC6FC0, 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 0x0000024AB4FC7920, 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 0x0000024AB4FC7880, 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 0x0000024AB4FC6F70, 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 0x0000024AB4FC7970, 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 0x0000024AB4FC6C00, 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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