Task 38607070

Name CDK2_A06_A01_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND0678_0
Workunit 31560742
Created 14 Apr 2026, 8:35:42 UTC
Sent 14 Apr 2026, 8:35:51 UTC
Report deadline 19 Apr 2026, 8:35:51 UTC
Received 15 Apr 2026, 3:32:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628932
Run time 11 hours 24 min 2 sec
CPU time 11 hours 24 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,746.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 769.14 MB
Peak swap size 5.46 GB
Peak disk usage 3.20 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:09:53 (11584): wrapper (7.9.26016): starting
01:09:53 (11584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A01_0.pdb
QB_A06_A01_0.xml
QB_A06_A01.inpcrd
QB_A06_A01_input.yaml
QB_A06_A01.pdb
QB_A06_A01.prmtop
QB_A06_A01_sys.xml
run.bat
run.sh
01:09:54 (11584): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:09:54 (11584): 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.
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
12:32:32 (11584): C:/Windows/system32/cmd.exe exited; CPU time 41042.343750
12:32:32 (11584): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 547194487 bytes.
Dumping objects ->
{3835324} normal block at 0x00000216B7CB99C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835313} normal block at 0x00000216B7CB9090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x00000216B7C94BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835291} normal block at 0x00000216B7C94920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x00000216B7C948B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835249} normal block at 0x00000216B9BC5C00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x00000216B7CEA570, 140 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) : {3835235} normal block at 0x00000216B7C8CF30, 8 bytes long.
 Data: <  &#197;&#183;    > 00 00 C5 B7 16 02 00 00 
{3834639} normal block at 0x00000216B7CEBF70, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x00000216B7C8DE30, 8 bytes long.
 Data: <@&#215;&#199;&#183;    > 40 D7 C7 B7 16 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000216B7C81650, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000216B7C7EA10, 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 0x00000216B7C955D0, 16 bytes long.
 Data: < e&#201;&#183;            > E8 65 C9 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000216B7C96070, 16 bytes long.
 Data: <&#192;e&#201;&#183;            > C0 65 C9 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000216B7C90E90, 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 0x00000216B7C961B0, 16 bytes long.
 Data: < e&#201;&#183;            > 98 65 C9 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000216B7C96020, 16 bytes long.
 Data: <pe&#201;&#183;            > 70 65 C9 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000216B7C95FD0, 16 bytes long.
 Data: <He&#201;&#183;            > 48 65 C9 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000216B7C956C0, 16 bytes long.
 Data: < e&#201;&#183;            > 20 65 C9 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000216B7C94D10, 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 0x00000216B7C95DA0, 16 bytes long.
 Data: <&#216;&#180;&#199;&#183;            > D8 B4 C7 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000216B7C913D0, 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 0x00000216B7C958F0, 16 bytes long.
 Data: <&#176;&#180;&#199;&#183;            > B0 B4 C7 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000216B7C95A80, 16 bytes long.
 Data: < &#180;&#199;&#183;            > 88 B4 C7 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000216B7C95580, 16 bytes long.
 Data: <`&#180;&#199;&#183;            > 60 B4 C7 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000216B7C95D50, 16 bytes long.
 Data: <8&#180;&#199;&#183;            > 38 B4 C7 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000216B7C95440, 16 bytes long.
 Data: < &#180;&#199;&#183;            > 10 B4 C7 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000216B7C958A0, 16 bytes long.
 Data: < &#179;&#199;&#183;            > E8 B3 C7 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000216B7C91370, 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 0x00000216B7C95E40, 16 bytes long.
 Data: <&#192;&#179;&#199;&#183;            > C0 B3 C7 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000216B7C7B3C0, 320 bytes long.
 Data: <@^&#201;&#183;    p &#201;&#183;    > 40 5E C9 B7 16 02 00 00 70 13 C9 B7 16 02 00 00 
{276} normal block at 0x00000216B7C95620, 16 bytes long.
 Data: < e&#201;&#183;            > 00 65 C9 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000216B7C95490, 16 bytes long.
 Data: <&#216;d&#201;&#183;            > D8 64 C9 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000216B7C91490, 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 0x00000216B7C953F0, 16 bytes long.
 Data: <&#176;d&#201;&#183;            > B0 64 C9 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000216B7C90A10, 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 0x00000216B7C960C0, 16 bytes long.
 Data: < c&#201;&#183;            > F8 63 C9 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000216B7C954E0, 16 bytes long.
 Data: <&#208;c&#201;&#183;            > D0 63 C9 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000216B7C95C10, 16 bytes long.
 Data: <&#168;c&#201;&#183;            > A8 63 C9 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000216B7C96160, 16 bytes long.
 Data: < c&#201;&#183;            > 80 63 C9 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000216B7C95CB0, 16 bytes long.
 Data: <Xc&#201;&#183;            > 58 63 C9 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000216B7C953A0, 16 bytes long.
 Data: <0c&#201;&#183;            > 30 63 C9 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000216B7C95850, 16 bytes long.
 Data: < M&#201;&#183;            > 80 4D C9 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000216B7C94D80, 40 bytes long.
 Data: <PX&#201;&#183;     \&#188;&#185;    > 50 58 C9 B7 16 02 00 00 00 5C BC B9 16 02 00 00 
{262} normal block at 0x00000216B7C95F80, 16 bytes long.
 Data: < c&#201;&#183;            > 10 63 C9 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000216B7C95670, 16 bytes long.
 Data: < b&#201;&#183;            > E8 62 C9 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000216B7C90D70, 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 0x00000216B7C95EE0, 16 bytes long.
 Data: <&#192;b&#201;&#183;            > C0 62 C9 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000216B7C962C0, 992 bytes long.
 Data: < ^&#201;&#183;    p &#201;&#183;    > E0 5E C9 B7 16 02 00 00 70 0D C9 B7 16 02 00 00 
{94} normal block at 0x00000216B7C90B30, 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 0x00000216B7C8DDE0, 16 bytes long.
 Data: <  &#199;&#183;            > 00 FE C7 B7 16 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000216B7C7FE00, 40 bytes long.
 Data: < &#221;&#200;&#183;    0 &#201;&#183;    > E0 DD C8 B7 16 02 00 00 30 0B C9 B7 16 02 00 00 
{69} normal block at 0x00000216B7C8D250, 16 bytes long.
 Data: <                > 80 EA 9A 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000216B7C8DBB0, 16 bytes long.
 Data: <@               > 40 E9 9A 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000216B7C8CF80, 16 bytes long.
 Data: < W              > F8 57 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000216B7C8D1B0, 16 bytes long.
 Data: <&#216;W              > D8 57 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000216B7C8DD40, 16 bytes long.
 Data: <P               > 50 04 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000216B7C8D110, 16 bytes long.
 Data: <0               > 30 04 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000216B7C8D840, 16 bytes long.
 Data: <                > E0 02 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000216B7C8DD90, 16 bytes long.
 Data: <                > 10 04 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000216B7C8D480, 16 bytes long.
 Data: <p               > 70 04 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000216B7C8D0C0, 16 bytes long.
 Data: < &#192;              > 18 C0 95 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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