Task 38582200

Name PFKFB3_A27_A10_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND7900_0
Workunit 31546551
Created 12 Dec 2025, 23:14:32 UTC
Sent 12 Dec 2025, 23:14:38 UTC
Report deadline 17 Dec 2025, 23:14:38 UTC
Received 17 Dec 2025, 23:49:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 608298
Run time 4 hours 45 min 31 sec
CPU time 4 hours 45 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,507.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 792.91 MB
Peak swap size 10.04 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:44:44 (4356): wrapper (7.9.26016): starting
04:44:44 (4356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A10_0.pdb
QB_A27_A10_0.xml
QB_A27_A10_equil.pdb
QB_A27_A10.inpcrd
QB_A27_A10_input.yaml
QB_A27_A10_mdlambda.pdb
QB_A27_A10_min.pdb
QB_A27_A10_npt.pdb
QB_A27_A10.pdb
QB_A27_A10.prmtop
QB_A27_A10_sys.xml
QB_A27_A10_therm.pdb
run.bat
run.sh
04:44:47 (4356): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:44:47 (4356): 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
09:27:31 (4356): C:/Windows/system32/cmd.exe exited; CPU time 17131.406250
09:27:31 (4356): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 272112117 bytes.
Dumping objects ->
{3835591} normal block at 0x000001C65E3CBC00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835580} normal block at 0x000001C65E3CB880, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835569} normal block at 0x000001C65E3CC3E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835558} normal block at 0x000001C65E3CBB90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x000001C65C618100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835516} normal block at 0x000001C65E3DB590, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835505} normal block at 0x000001C65C605340, 255 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) : {3835502} normal block at 0x000001C65C60EC90, 8 bytes long.
 Data: <  [\&#198;   > 00 00 5B 5C C6 01 00 00 
{3834718} normal block at 0x000001C65C604580, 255 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 0x000001C65C60E3D0, 8 bytes long.
 Data: <&#208;&#129;C^&#198;   > D0 81 43 5E C6 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C65C604440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C65C606040, 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 0x000001C65C619CD0, 16 bytes long.
 Data: <&#168;&#168;a\&#198;           > A8 A8 61 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C65C619870, 16 bytes long.
 Data: <&#128;&#168;a\&#198;           > 80 A8 61 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C65C615500, 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 0x000001C65C619FF0, 16 bytes long.
 Data: <X&#168;a\&#198;           > 58 A8 61 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C65C61A2C0, 16 bytes long.
 Data: <0&#168;a\&#198;           > 30 A8 61 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C65C619C30, 16 bytes long.
 Data: < &#168;a\&#198;           > 08 A8 61 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C65C619730, 16 bytes long.
 Data: <&#224;&#167;a\&#198;           > E0 A7 61 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C65C617D10, 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 0x000001C65C6196E0, 16 bytes long.
 Data: <&#248; `\&#198;           > F8 10 60 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C65C614D20, 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 0x000001C65C6195F0, 16 bytes long.
 Data: <&#208; `\&#198;           > D0 10 60 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C65C6195A0, 16 bytes long.
 Data: <&#168; `\&#198;           > A8 10 60 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C65C619F00, 16 bytes long.
 Data: <&#128; `\&#198;           > 80 10 60 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C65C619550, 16 bytes long.
 Data: <X `\&#198;           > 58 10 60 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C65C61A270, 16 bytes long.
 Data: <0 `\&#198;           > 30 10 60 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C65C619FA0, 16 bytes long.
 Data: <  `\&#198;           > 08 10 60 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C65C615080, 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 0x000001C65C619AA0, 16 bytes long.
 Data: <&#224; `\&#198;           > E0 0F 60 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C65C600FE0, 320 bytes long.
 Data: <&#160;&#154;a\&#198;   &#128;Pa\&#198;   > A0 9A 61 5C C6 01 00 00 80 50 61 5C C6 01 00 00 
{276} normal block at 0x000001C65C619F50, 16 bytes long.
 Data: <&#192;&#167;a\&#198;           > C0 A7 61 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C65C61A220, 16 bytes long.
 Data: < &#167;a\&#198;           > 98 A7 61 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C65C615740, 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 0x000001C65C619A50, 16 bytes long.
 Data: <p&#167;a\&#198;           > 70 A7 61 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C65C6154A0, 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 0x000001C65C61A130, 16 bytes long.
 Data: <&#184;&#166;a\&#198;           > B8 A6 61 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C65C6194B0, 16 bytes long.
 Data: <&#144;&#166;a\&#198;           > 90 A6 61 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C65C619460, 16 bytes long.
 Data: <h&#166;a\&#198;           > 68 A6 61 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C65C61A1D0, 16 bytes long.
 Data: <@&#166;a\&#198;           > 40 A6 61 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C65C619640, 16 bytes long.
 Data: < &#166;a\&#198;           > 18 A6 61 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C65C619EB0, 16 bytes long.
 Data: <&#240;&#165;a\&#198;           > F0 A5 61 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C65C619AF0, 16 bytes long.
 Data: <&#240;}a\&#198;           > F0 7D 61 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C65C617DF0, 40 bytes long.
 Data: <&#240;&#154;a\&#198;   &#144;&#181;=^&#198;   > F0 9A 61 5C C6 01 00 00 90 B5 3D 5E C6 01 00 00 
{262} normal block at 0x000001C65C619DC0, 16 bytes long.
 Data: <&#208;&#165;a\&#198;           > D0 A5 61 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C65C619BE0, 16 bytes long.
 Data: <&#168;&#165;a\&#198;           > A8 A5 61 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C65C6156E0, 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 0x000001C65C619A00, 16 bytes long.
 Data: <&#128;&#165;a\&#198;           > 80 A5 61 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C65C61A580, 992 bytes long.
 Data: < &#154;a\&#198;   &#224;Va\&#198;   > 00 9A 61 5C C6 01 00 00 E0 56 61 5C C6 01 00 00 
{94} normal block at 0x000001C65C615AA0, 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 0x000001C65C60E380, 16 bytes long.
 Data: <p&#129;a\&#198;           > 70 81 61 5C C6 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001C65C618170, 40 bytes long.
 Data: <&#128;&#227;`\&#198;   &#160;Za\&#198;   > 80 E3 60 5C C6 01 00 00 A0 5A 61 5C C6 01 00 00 
{71} normal block at 0x000001C65C60EB00, 16 bytes long.
 Data: <&#128;&#234;&#133;&#234;&#246;           > 80 EA 85 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C65C60F0A0, 16 bytes long.
 Data: <@&#233;&#133;&#234;&#246;           > 40 E9 85 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C65C60E6A0, 16 bytes long.
 Data: <&#248;W&#130;&#234;&#246;           > F8 57 82 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C65C60E4C0, 16 bytes long.
 Data: <&#216;W&#130;&#234;&#246;           > D8 57 82 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C65C60EF10, 16 bytes long.
 Data: <P &#130;&#234;&#246;           > 50 04 82 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C65C60E330, 16 bytes long.
 Data: <0 &#130;&#234;&#246;           > 30 04 82 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C65C60EAB0, 16 bytes long.
 Data: <&#224; &#130;&#234;&#246;           > E0 02 82 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C65C60F140, 16 bytes long.
 Data: <  &#130;&#234;&#246;           > 10 04 82 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C65C60E880, 16 bytes long.
 Data: <p &#130;&#234;&#246;           > 70 04 82 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C65C60F0F0, 16 bytes long.
 Data: < &#192;&#128;&#234;&#246;           > 18 C0 80 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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