Task 38582968

Name PFKFB3_A41_A40_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND3267_0
Workunit 31547187
Created 13 Dec 2025, 16:00:34 UTC
Sent 13 Dec 2025, 16:00:38 UTC
Report deadline 18 Dec 2025, 16:00:38 UTC
Received 14 Dec 2025, 17:29:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641633
Run time 20 hours 49 min 10 sec
CPU time 17 hours 21 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 3,136.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 785.89 MB
Peak swap size 6.84 GB
Peak disk usage 5.10 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:26:48 (20580): wrapper (7.9.26016): starting
17:26:48 (20580): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A40_0.pdb
QB_A41_A40_0.xml
QB_A41_A40_equil.pdb
QB_A41_A40.inpcrd
QB_A41_A40_input.yaml
QB_A41_A40_mdlambda.pdb
QB_A41_A40_min.pdb
QB_A41_A40_npt.pdb
QB_A41_A40.pdb
QB_A41_A40.prmtop
QB_A41_A40_sys.xml
QB_A41_A40_therm.pdb
run.bat
run.sh
17:26:54 (20580): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:26:54 (20580): 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\0\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\0\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835465} normal block at 0x0000019B3F09D9C0, 8 bytes long.
 Data: <   @    > 00 00 AE 40 9B 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x0000019B3F07CA80, 1080 bytes long.
 Data: <Tc              > 54 63 00 00 CD CD CD CD F0 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000019B3F07FFE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:18:58 (4120): wrapper (7.9.26016): starting
15:18:58 (4120): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850148} normal block at 0x00000202761BE0A0, 8 bytes long.
 Data: <   w    > 00 00 A6 77 02 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848655} normal block at 0x000002027619CA50, 1080 bytes long.
 Data: < e              > B8 65 00 00 CD CD CD CD F8 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000002027619FC20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:05:44 (2524): wrapper (7.9.26016): starting
18:05:44 (2524): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
18:27:18 (2524): C:/Windows/system32/cmd.exe exited; CPU time 788.906250
18:27:18 (2524): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 24914326 bytes.
Dumping objects ->
{3850236} normal block at 0x0000023D031D0840, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850225} normal block at 0x0000023D031D07D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850214} normal block at 0x0000023D031D1640, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850203} normal block at 0x0000023D031D0DF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850192} normal block at 0x0000023D031D16B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850161} normal block at 0x0000023D0334F050, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3850148} normal block at 0x0000023D0156D4B0, 8 bytes long.
 Data: <  &#252; =   > 00 00 FC 02 3D 02 00 00 
{3848656} normal block at 0x0000023D0156D5A0, 8 bytes long.
 Data: < ~5 =   > 20 7E 35 03 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000023D0154F6F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000023D0154EA90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x0000023D0156D280, 16 bytes long.
 Data: <H&#208;V =           > 48 D0 56 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000023D0156DA00, 16 bytes long.
 Data: < &#208;V =           > 20 D0 56 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000023D0156BEE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x0000023D0156D3C0, 16 bytes long.
 Data: <&#248;&#207;V =           > F8 CF 56 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023D0156D6E0, 16 bytes long.
 Data: <&#208;&#207;V =           > D0 CF 56 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023D0156E040, 16 bytes long.
 Data: <&#168;&#207;V =           > A8 CF 56 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023D015694A0, 16 bytes long.
 Data: < &#207;V =           > 80 CF 56 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023D01567510, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x0000023D01569450, 16 bytes long.
 Data: <&#184;&#243;T =           > B8 F3 54 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023D0156C960, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x0000023D015699A0, 16 bytes long.
 Data: < &#243;T =           > 90 F3 54 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023D01569540, 16 bytes long.
 Data: <h&#243;T =           > 68 F3 54 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023D01569950, 16 bytes long.
 Data: <@&#243;T =           > 40 F3 54 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023D01569900, 16 bytes long.
 Data: < &#243;T =           > 18 F3 54 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023D015696D0, 16 bytes long.
 Data: <&#240;&#242;T =           > F0 F2 54 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023D01569270, 16 bytes long.
 Data: <&#200;&#242;T =           > C8 F2 54 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023D0156C780, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x0000023D01569090, 16 bytes long.
 Data: <&#160;&#242;T =           > A0 F2 54 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023D0154F2A0, 320 bytes long.
 Data: <  V =    &#199;V =   > 90 90 56 01 3D 02 00 00 80 C7 56 01 3D 02 00 00 
{282} normal block at 0x0000023D01569720, 16 bytes long.
 Data: <`&#207;V =           > 60 CF 56 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023D01569A40, 16 bytes long.
 Data: <8&#207;V =           > 38 CF 56 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023D0156C9C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x0000023D01569590, 16 bytes long.
 Data: < &#207;V =           > 10 CF 56 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023D0156C420, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x0000023D01569400, 16 bytes long.
 Data: <X&#206;V =           > 58 CE 56 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023D01569310, 16 bytes long.
 Data: <0&#206;V =           > 30 CE 56 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023D015698B0, 16 bytes long.
 Data: < &#206;V =           > 08 CE 56 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023D01569B30, 16 bytes long.
 Data: <&#224;&#205;V =           > E0 CD 56 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023D01568FF0, 16 bytes long.
 Data: <&#184;&#205;V =           > B8 CD 56 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023D01569630, 16 bytes long.
 Data: < &#205;V =           > 90 CD 56 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023D01569220, 16 bytes long.
 Data: <&#160;tV =           > A0 74 56 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023D015674A0, 40 bytes long.
 Data: < &#146;V =   P&#240;4 =   > 20 92 56 01 3D 02 00 00 50 F0 34 03 3D 02 00 00 
{268} normal block at 0x0000023D01569770, 16 bytes long.
 Data: <p&#205;V =           > 70 CD 56 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023D01569AE0, 16 bytes long.
 Data: <H&#205;V =           > 48 CD 56 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023D0156C660, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x0000023D01568F50, 16 bytes long.
 Data: < &#205;V =           > 20 CD 56 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023D0156CD20, 992 bytes long.
 Data: <P V =   `&#198;V =   > 50 8F 56 01 3D 02 00 00 60 C6 56 01 3D 02 00 00 
{100} normal block at 0x0000023D01560F70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x0000023D01569860, 16 bytes long.
 Data: <0tV =           > 30 74 56 01 3D 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000023D01567430, 40 bytes long.
 Data: <` V =   p V =   > 60 98 56 01 3D 02 00 00 70 0F 56 01 3D 02 00 00 
{77} normal block at 0x0000023D01569810, 16 bytes long.
 Data: < &#234;&#248;C&#247;           > 80 EA F8 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000023D01568CD0, 16 bytes long.
 Data: <@&#233;&#248;C&#247;           > 40 E9 F8 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000023D01569C20, 16 bytes long.
 Data: <&#248;W&#245;C&#247;           > F8 57 F5 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000023D015694F0, 16 bytes long.
 Data: <&#216;W&#245;C&#247;           > D8 57 F5 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000023D015697C0, 16 bytes long.
 Data: <P &#245;C&#247;           > 50 04 F5 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023D015695E0, 16 bytes long.
 Data: <0 &#245;C&#247;           > 30 04 F5 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023D01569360, 16 bytes long.
 Data: <&#224; &#245;C&#247;           > E0 02 F5 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023D015690E0, 16 bytes long.
 Data: <  &#245;C&#247;           > 10 04 F5 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023D01568DC0, 16 bytes long.
 Data: <p &#245;C&#247;           > 70 04 F5 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023D01568F00, 16 bytes long.
 Data: < &#192;&#243;C&#247;           > 18 C0 F3 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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