Task 38581197

Name PFKFB3_A25_A41_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND7413_0
Workunit 31545723
Created 12 Dec 2025, 10:38:28 UTC
Sent 12 Dec 2025, 10:38:54 UTC
Report deadline 17 Dec 2025, 10:38:54 UTC
Received 13 Dec 2025, 3:50:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616596
Run time 6 hours 55 min 30 sec
CPU time 6 hours 55 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 744.89 MB
Peak swap size 3.95 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:40:16 (38832): wrapper (7.9.26016): starting
05:40:16 (38832): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A41_0.pdb
QB_A25_A41_0.xml
QB_A25_A41_equil.pdb
QB_A25_A41.inpcrd
QB_A25_A41_input.yaml
QB_A25_A41_mdlambda.pdb
QB_A25_A41_min.pdb
QB_A25_A41_npt.pdb
QB_A25_A41.pdb
QB_A25_A41.prmtop
QB_A25_A41_sys.xml
QB_A25_A41_therm.pdb
run.bat
run.sh
05:40:35 (38832): Library/usr/bin/tar.exe exited; CPU time 0.265625
05:40:35 (38832): 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 'R:\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 'R:\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) : {3835207} normal block at 0x000002376E76DDB0, 8 bytes long.
 Data: <   n7   > 00 00 B7 6E 37 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000023770415820, 1080 bytes long.
 Data: <                > C0 0E 00 00 CD CD CD CD 9C 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002376E761500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:15:50 (38116): wrapper (7.9.26016): starting
07:15:50 (38116): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file R:\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) : {3849890} normal block at 0x000001F2A850D450, 8 bytes long.
 Data: <        > 00 00 88 A8 F2 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848641} normal block at 0x000001F2AA1B5820, 1080 bytes long.
 Data: <                > B8 1E 00 00 CD CD CD CD 20 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F2A8501000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
13:01:28 (39956): wrapper (7.9.26016): starting
13:01:28 (39956): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file R:\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) : {3849890} normal block at 0x00000141E3A1DBD0, 8 bytes long.
 Data: <    A   > 00 00 9C E3 41 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848641} normal block at 0x00000141E5775820, 1080 bytes long.
 Data: <                > B4 05 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000141E3A11280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
22:01:13 (44080): wrapper (7.9.26016): starting
22:01:13 (44080): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file R:\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
22:36:26 (44080): C:/Windows/system32/cmd.exe exited; CPU time 1963.046875
22:36:26 (44080): 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: 40045446 bytes.
Dumping objects ->
{3849978} normal block at 0x000002AC7EF4DA40, 48 bytes long.
 Data: <PATH=R:\ProgramD> 50 41 54 48 3D 52 3A 5C 50 72 6F 67 72 61 6D 44 
{3849967} normal block at 0x000002AC7E674740, 48 bytes long.
 Data: <HOME=R:\ProgramD> 48 4F 4D 45 3D 52 3A 5C 50 72 6F 67 72 61 6D 44 
{3849956} normal block at 0x000002AC7E674DD0, 48 bytes long.
 Data: <TMP=R:\ProgramDa> 54 4D 50 3D 52 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849945} normal block at 0x000002AC7E674C10, 48 bytes long.
 Data: <TEMP=R:\ProgramD> 54 45 4D 50 3D 52 3A 5C 50 72 6F 67 72 61 6D 44 
{3849934} normal block at 0x000002AC7E674CF0, 48 bytes long.
 Data: <TMPDIR=R:\Progra> 54 4D 50 44 49 52 3D 52 3A 5C 50 72 6F 67 72 61 
{3849903} normal block at 0x000002AC7EF9A400, 64 bytes long.
 Data: <PATH=R:\ProgramD> 50 41 54 48 3D 52 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3849890} normal block at 0x000002AC7E66D090, 8 bytes long.
 Data: <  &#175;~&#172;   > 00 00 AF 7E AC 02 00 00 
{3848642} normal block at 0x000002AC7E66DD60, 8 bytes long.
 Data: < X  &#172;   > 20 58 02 7F AC 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002AC7E660B00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002AC7E661D80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002AC7E675800, 16 bytes long.
 Data: <8fg~&#172;           > 38 66 67 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AC7E675BC0, 16 bytes long.
 Data: < fg~&#172;           > 10 66 67 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002AC7E671720, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002AC7E6757B0, 16 bytes long.
 Data: <&#232;eg~&#172;           > E8 65 67 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AC7E6753F0, 16 bytes long.
 Data: <&#192;eg~&#172;           > C0 65 67 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AC7E675B20, 16 bytes long.
 Data: < eg~&#172;           > 98 65 67 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AC7E675350, 16 bytes long.
 Data: <peg~&#172;           > 70 65 67 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AC7E674E40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002AC7E6761B0, 16 bytes long.
 Data: <  f~&#172;           > 08 06 66 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AC7E670FA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002AC7E675AD0, 16 bytes long.
 Data: <&#224; f~&#172;           > E0 05 66 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AC7E675760, 16 bytes long.
 Data: <&#184; f~&#172;           > B8 05 66 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AC7E6762A0, 16 bytes long.
 Data: <  f~&#172;           > 90 05 66 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AC7E6753A0, 16 bytes long.
 Data: <h f~&#172;           > 68 05 66 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AC7E675A80, 16 bytes long.
 Data: <@ f~&#172;           > 40 05 66 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AC7E675DA0, 16 bytes long.
 Data: <  f~&#172;           > 18 05 66 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AC7E6716C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002AC7E675620, 16 bytes long.
 Data: <&#240; f~&#172;           > F0 04 66 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002AC7E6604F0, 320 bytes long.
 Data: < Vg~&#172;   &#192; g~&#172;   > 20 56 67 7E AC 02 00 00 C0 16 67 7E AC 02 00 00 
{275} normal block at 0x000002AC7E675670, 16 bytes long.
 Data: <Peg~&#172;           > 50 65 67 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AC7E675A30, 16 bytes long.
 Data: <(eg~&#172;           > 28 65 67 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AC7E6714E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002AC7E6759E0, 16 bytes long.
 Data: < eg~&#172;           > 00 65 67 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AC7E670BE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002AC7E676070, 16 bytes long.
 Data: <Hdg~&#172;           > 48 64 67 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AC7E675D50, 16 bytes long.
 Data: < dg~&#172;           > 20 64 67 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AC7E675DF0, 16 bytes long.
 Data: <&#248;cg~&#172;           > F8 63 67 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AC7E675FD0, 16 bytes long.
 Data: <&#208;cg~&#172;           > D0 63 67 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AC7E676160, 16 bytes long.
 Data: <&#168;cg~&#172;           > A8 63 67 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AC7E675C60, 16 bytes long.
 Data: < cg~&#172;           > 80 63 67 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AC7E675F80, 16 bytes long.
 Data: <&#176;Gg~&#172;           > B0 47 67 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AC7E6747B0, 40 bytes long.
 Data: < _g~&#172;    &#164;&#249;~&#172;   > 80 5F 67 7E AC 02 00 00 00 A4 F9 7E AC 02 00 00 
{261} normal block at 0x000002AC7E675D00, 16 bytes long.
 Data: <`cg~&#172;           > 60 63 67 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AC7E675940, 16 bytes long.
 Data: <8cg~&#172;           > 38 63 67 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002AC7E671660, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002AC7E6758F0, 16 bytes long.
 Data: < cg~&#172;           > 10 63 67 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002AC7E676310, 992 bytes long.
 Data: <&#240;Xg~&#172;   ` g~&#172;   > F0 58 67 7E AC 02 00 00 60 16 67 7E AC 02 00 00 
{93} normal block at 0x000002AC7E670820, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002AC7E66D0E0, 16 bytes long.
 Data: <&#192;&#221;e~&#172;           > C0 DD 65 7E AC 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002AC7E65DDC0, 40 bytes long.
 Data: <&#224;&#208;f~&#172;     g~&#172;   > E0 D0 66 7E AC 02 00 00 20 08 67 7E AC 02 00 00 
{70} normal block at 0x000002AC7E66CFA0, 16 bytes long.
 Data: < &#234;e&#183;&#246;           > 80 EA 65 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AC7E66D9F0, 16 bytes long.
 Data: <@&#233;e&#183;&#246;           > 40 E9 65 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AC7E66D4A0, 16 bytes long.
 Data: <&#248;Wb&#183;&#246;           > F8 57 62 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AC7E66D1D0, 16 bytes long.
 Data: <&#216;Wb&#183;&#246;           > D8 57 62 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AC7E66DAE0, 16 bytes long.
 Data: <P b&#183;&#246;           > 50 04 62 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AC7E66D220, 16 bytes long.
 Data: <0 b&#183;&#246;           > 30 04 62 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AC7E66D040, 16 bytes long.
 Data: <&#224; b&#183;&#246;           > E0 02 62 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AC7E66CF00, 16 bytes long.
 Data: <  b&#183;&#246;           > 10 04 62 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AC7E66D810, 16 bytes long.
 Data: <p b&#183;&#246;           > 70 04 62 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AC7E66D7C0, 16 bytes long.
 Data: < &#192;`&#183;&#246;           > 18 C0 60 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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