Task 38617893

Name CDK2_A03_A16_r0_4-QUICO_ATM_OpenFF_CDK2-5-6-RND1663_0
Workunit 31569470
Created 18 Apr 2026, 8:17:11 UTC
Sent 18 Apr 2026, 8:17:16 UTC
Report deadline 23 Apr 2026, 8:17:16 UTC
Received 19 Apr 2026, 12:18:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 594178
Run time 9 hours 39 min 10 sec
CPU time 5 hours 52 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,495.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 786.92 MB
Peak swap size 10.05 GB
Peak disk usage 4.52 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:03:25 (1070100): wrapper (7.9.26016): starting
21:03:25 (1070100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A16_0.pdb
QB_A03_A16_0.xml
QB_A03_A16.inpcrd
QB_A03_A16_input.yaml
QB_A03_A16.pdb
QB_A03_A16.prmtop
QB_A03_A16_sys.xml
run.bat
run.sh
21:03:27 (1070100): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:03:27 (1070100): 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) : {3835192} normal block at 0x0000015A7511DAE0, 8 bytes long.
 Data: <   uZ   > 00 00 0D 75 5A 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000015A76DF9800, 1080 bytes long.
 Data: <        p       > F0 96 0D 00 CD CD CD CD 70 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000015A75110FF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
01:03:03 (1153808): wrapper (7.9.26016): starting
01:03:03 (1153808): 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
08:17:43 (1153808): C:/Windows/system32/cmd.exe exited; CPU time 15977.296875
08:17:43 (1153808): 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: 386249366 bytes.
Dumping objects ->
{3849963} normal block at 0x0000020A59FF0ED0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849952} normal block at 0x0000020A59FF1020, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849941} normal block at 0x0000020A59FF13A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849930} normal block at 0x0000020A59FF0AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849919} normal block at 0x0000020A59FF0E60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849888} normal block at 0x0000020A5834FED0, 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) : {3849875} normal block at 0x0000020A5834D960, 8 bytes long.
 Data: <  &#235;Y    > 00 00 EB 59 0A 02 00 00 
{3848640} normal block at 0x0000020A5834D5A0, 8 bytes long.
 Data: <`  Z    > 60 80 1B 5A 0A 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020A58341D10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020A5833F720, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000020A58356B60, 16 bytes long.
 Data: < w5X            > 18 77 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020A58356B10, 16 bytes long.
 Data: <&#240;v5X            > F0 76 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020A583531B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000020A58356700, 16 bytes long.
 Data: <&#200;v5X            > C8 76 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020A58356480, 16 bytes long.
 Data: <&#160;v5X            > A0 76 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020A58357100, 16 bytes long.
 Data: <xv5X            > 78 76 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020A583567A0, 16 bytes long.
 Data: <Pv5X            > 50 76 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020A58351A00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000020A583566B0, 16 bytes long.
 Data: <&#232; 5X            > E8 14 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020A58353270, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000020A583564D0, 16 bytes long.
 Data: <&#192; 5X            > C0 14 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020A58356AC0, 16 bytes long.
 Data: <  5X            > 98 14 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020A58356C50, 16 bytes long.
 Data: <p 5X            > 70 14 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020A58356F70, 16 bytes long.
 Data: <H 5X            > 48 14 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020A58356A20, 16 bytes long.
 Data: <  5X            > 20 14 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020A58356A70, 16 bytes long.
 Data: <&#248; 5X            > F8 13 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020A583526D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000020A58357330, 16 bytes long.
 Data: <&#208; 5X            > D0 13 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020A583513D0, 320 bytes long.
 Data: <0s5X    &#208;&5X    > 30 73 35 58 0A 02 00 00 D0 26 35 58 0A 02 00 00 
{274} normal block at 0x0000020A583571F0, 16 bytes long.
 Data: <0v5X            > 30 76 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020A58356FC0, 16 bytes long.
 Data: < v5X            > 08 76 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020A58352C70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000020A58357380, 16 bytes long.
 Data: <&#224;u5X            > E0 75 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020A58352E50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000020A583572E0, 16 bytes long.
 Data: <(u5X            > 28 75 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020A583571A0, 16 bytes long.
 Data: < u5X            > 00 75 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020A583565C0, 16 bytes long.
 Data: <&#216;t5X            > D8 74 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020A58357290, 16 bytes long.
 Data: <&#176;t5X            > B0 74 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020A58356660, 16 bytes long.
 Data: < t5X            > 88 74 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020A58356980, 16 bytes long.
 Data: <`t5X            > 60 74 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020A58356890, 16 bytes long.
 Data: <&#208; 5X            > D0 17 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020A583517D0, 40 bytes long.
 Data: < h5X    &#208;&#254;4X    > 90 68 35 58 0A 02 00 00 D0 FE 34 58 0A 02 00 00 
{260} normal block at 0x0000020A58356930, 16 bytes long.
 Data: <@t5X            > 40 74 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020A58356C00, 16 bytes long.
 Data: < t5X            > 18 74 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020A58352B50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000020A58356BB0, 16 bytes long.
 Data: <&#240;s5X            > F0 73 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020A583573F0, 992 bytes long.
 Data: <&#176;k5X    P+5X    > B0 6B 35 58 0A 02 00 00 50 2B 35 58 0A 02 00 00 
{92} normal block at 0x0000020A58353210, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000020A5834DB40, 16 bytes long.
 Data: <@ 5X            > 40 18 35 58 0A 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020A58351840, 40 bytes long.
 Data: <@&#219;4X     25X    > 40 DB 34 58 0A 02 00 00 10 32 35 58 0A 02 00 00 
{69} normal block at 0x0000020A5834D0A0, 16 bytes long.
 Data: < &#234;m&#162;&#246;           > 80 EA 6D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020A5834D910, 16 bytes long.
 Data: <@&#233;m&#162;&#246;           > 40 E9 6D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020A5834D8C0, 16 bytes long.
 Data: <&#248;Wj&#162;&#246;           > F8 57 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020A5834D550, 16 bytes long.
 Data: <&#216;Wj&#162;&#246;           > D8 57 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020A5834D730, 16 bytes long.
 Data: <P j&#162;&#246;           > 50 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020A5834D000, 16 bytes long.
 Data: <0 j&#162;&#246;           > 30 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020A5834D690, 16 bytes long.
 Data: <&#224; j&#162;&#246;           > E0 02 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020A5834D6E0, 16 bytes long.
 Data: <  j&#162;&#246;           > 10 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020A5834D870, 16 bytes long.
 Data: <p j&#162;&#246;           > 70 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020A5834D5F0, 16 bytes long.
 Data: < &#192;h&#162;&#246;           > 18 C0 68 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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