Task 38625295

Name CDK2_A02_A15_r0_1-QUICO_ATM_GAFF2_NAGL_CDK2-5-6-RND0381_0
Workunit 31575538
Created 23 Apr 2026, 13:47:21 UTC
Sent 23 Apr 2026, 13:47:23 UTC
Report deadline 28 Apr 2026, 13:47:23 UTC
Received 23 Apr 2026, 22:45:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 5 hours 17 min 17 sec
CPU time 4 hours 24 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 823.42 MB
Peak swap size 7.41 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:28:36 (24308): wrapper (7.9.26016): starting
10:28:36 (24308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A15_0.pdb
QB_A02_A15_0.xml
QB_A02_A15.inpcrd
QB_A02_A15_input.yaml
QB_A02_A15.pdb
QB_A02_A15.prmtop
QB_A02_A15_sys.xml
run.bat
run.sh
10:28:39 (24308): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:28:39 (24308): 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\1\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\1\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
15:45:00 (24308): C:/Windows/system32/cmd.exe exited; CPU time 15847.953125
15:45:00 (24308): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 278273503 bytes.
Dumping objects ->
{3835649} normal block at 0x000001966DBE3C10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835638} normal block at 0x000001966BEE4CB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x000001966BEE4BD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835616} normal block at 0x000001966BEE4B60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x000001966BEE4A80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835574} normal block at 0x000001966DB896D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x000001966BF09C70, 155 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) : {3835560} normal block at 0x000001966BEDE060, 8 bytes long.
 Data: <  7l&#150;   > 00 00 37 6C 96 01 00 00 
{3834734} normal block at 0x000001966BF09AB0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001966BEDD7F0, 8 bytes long.
 Data: < &#217;&#236;k&#150;   > 20 D9 EC 6B 96 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001966BED1220, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001966BED23B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001966BEE5CD0, 16 bytes long.
 Data: <&#168;k&#238;k&#150;           > A8 6B EE 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001966BEE6680, 16 bytes long.
 Data: < k&#238;k&#150;           > 80 6B EE 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001966BEDF870, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001966BEE6130, 16 bytes long.
 Data: <Xk&#238;k&#150;           > 58 6B EE 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001966BEE6180, 16 bytes long.
 Data: <0k&#238;k&#150;           > 30 6B EE 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001966BEE5C80, 16 bytes long.
 Data: < k&#238;k&#150;           > 08 6B EE 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001966BEE60E0, 16 bytes long.
 Data: <&#224;j&#238;k&#150;           > E0 6A EE 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001966BEE4D20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001966BEE6090, 16 bytes long.
 Data: < &#244;&#236;k&#150;           > 88 F4 EC 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001966BEE02F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001966BEE6310, 16 bytes long.
 Data: <`&#244;&#236;k&#150;           > 60 F4 EC 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001966BEE59B0, 16 bytes long.
 Data: <8&#244;&#236;k&#150;           > 38 F4 EC 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001966BEE6040, 16 bytes long.
 Data: < &#244;&#236;k&#150;           > 10 F4 EC 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001966BEE62C0, 16 bytes long.
 Data: <&#232;&#243;&#236;k&#150;           > E8 F3 EC 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001966BEE5FF0, 16 bytes long.
 Data: <&#192;&#243;&#236;k&#150;           > C0 F3 EC 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001966BEE6400, 16 bytes long.
 Data: < &#243;&#236;k&#150;           > 98 F3 EC 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001966BEE0170, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001966BEE5960, 16 bytes long.
 Data: <p&#243;&#236;k&#150;           > 70 F3 EC 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001966BECF370, 320 bytes long.
 Data: <`Y&#238;k&#150;   p &#238;k&#150;   > 60 59 EE 6B 96 01 00 00 70 01 EE 6B 96 01 00 00 
{277} normal block at 0x000001966BEE63B0, 16 bytes long.
 Data: <&#192;j&#238;k&#150;           > C0 6A EE 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001966BEE6360, 16 bytes long.
 Data: < j&#238;k&#150;           > 98 6A EE 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001966BEE0290, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001966BEE5C30, 16 bytes long.
 Data: <pj&#238;k&#150;           > 70 6A EE 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001966BEDFB10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001966BEE5FA0, 16 bytes long.
 Data: <&#184;i&#238;k&#150;           > B8 69 EE 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001966BEE5A50, 16 bytes long.
 Data: < i&#238;k&#150;           > 90 69 EE 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001966BEE5D70, 16 bytes long.
 Data: <hi&#238;k&#150;           > 68 69 EE 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001966BEE5F50, 16 bytes long.
 Data: <@i&#238;k&#150;           > 40 69 EE 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001966BEE65E0, 16 bytes long.
 Data: < i&#238;k&#150;           > 18 69 EE 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001966BEE5BE0, 16 bytes long.
 Data: <&#240;h&#238;k&#150;           > F0 68 EE 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001966BEE5EB0, 16 bytes long.
 Data: <&#240;J&#238;k&#150;           > F0 4A EE 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001966BEE4AF0, 40 bytes long.
 Data: <&#176;^&#238;k&#150;   &#208;&#150;&#184;m&#150;   > B0 5E EE 6B 96 01 00 00 D0 96 B8 6D 96 01 00 00 
{263} normal block at 0x000001966BEE5D20, 16 bytes long.
 Data: <&#208;h&#238;k&#150;           > D0 68 EE 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001966BEE5F00, 16 bytes long.
 Data: <&#168;h&#238;k&#150;           > A8 68 EE 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001966BEDFF30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001966BEE64F0, 16 bytes long.
 Data: < h&#238;k&#150;           > 80 68 EE 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001966BEE6880, 992 bytes long.
 Data: <&#240;d&#238;k&#150;   0&#255;&#237;k&#150;   > F0 64 EE 6B 96 01 00 00 30 FF ED 6B 96 01 00 00 
{95} normal block at 0x000001966BEDFA50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001966BEDDF70, 16 bytes long.
 Data: < &#240;&#236;k&#150;           > 90 F0 EC 6B 96 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001966BECF090, 40 bytes long.
 Data: <p&#223;&#237;k&#150;   P&#250;&#237;k&#150;   > 70 DF ED 6B 96 01 00 00 50 FA ED 6B 96 01 00 00 
{72} normal block at 0x000001966BEDDB10, 16 bytes long.
 Data: < &#234;{&#229;&#246;           > 80 EA 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001966BEDDCA0, 16 bytes long.
 Data: <@&#233;{&#229;&#246;           > 40 E9 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001966BEDD980, 16 bytes long.
 Data: <&#248;Wx&#229;&#246;           > F8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001966BEDD390, 16 bytes long.
 Data: <&#216;Wx&#229;&#246;           > D8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001966BEDD8E0, 16 bytes long.
 Data: <P x&#229;&#246;           > 50 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001966BEDDF20, 16 bytes long.
 Data: <0 x&#229;&#246;           > 30 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001966BEDE100, 16 bytes long.
 Data: <&#224; x&#229;&#246;           > E0 02 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001966BEDD340, 16 bytes long.
 Data: <  x&#229;&#246;           > 10 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001966BEDDC00, 16 bytes long.
 Data: <p x&#229;&#246;           > 70 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001966BEDE010, 16 bytes long.
 Data: < &#192;v&#229;&#246;           > 18 C0 76 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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