Task 38607318

Name CDK2_A10_A01_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND8843_3
Workunit 31560787
Created 14 Apr 2026, 9:13:19 UTC
Sent 14 Apr 2026, 9:13:50 UTC
Report deadline 19 Apr 2026, 9:13:50 UTC
Received 14 Apr 2026, 16:03:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609868
Run time 6 hours 28 min 11 sec
CPU time 6 hours 18 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,070.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 691.14 MB
Peak swap size 3.84 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:17:07 (26228): wrapper (7.9.26016): starting
11:17:07 (26228): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A01_0.pdb
QB_A10_A01_0.xml
QB_A10_A01.inpcrd
QB_A10_A01_input.yaml
QB_A10_A01.pdb
QB_A10_A01.prmtop
QB_A10_A01_sys.xml
run.bat
run.sh
11:17:10 (26228): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:17:10 (26228): 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 'D:\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 'D:\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
18:01:43 (26228): C:/Windows/system32/cmd.exe exited; CPU time 22737.093750
18:01:43 (26228): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 485726835 bytes.
Dumping objects ->
{3835324} normal block at 0x0000026DB753E4C0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835313} normal block at 0x0000026DB753E450, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x0000026DB753EA70, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835291} normal block at 0x0000026DB753E530, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x0000026DB753E990, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835249} normal block at 0x0000026DB9151CF0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000026DB74C0AF0, 255 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 0x0000026DB75043E0, 8 bytes long.
 Data: <  ~&#183;m   > 00 00 7E B7 6D 02 00 00 
{3834607} normal block at 0x0000026DB74C0FF0, 255 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 0x0000026DB75046B0, 8 bytes long.
 Data: <&#240;0 &#185;m   > F0 30 19 B9 6D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000026DB74C1130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026DB74C2960, 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 0x0000026DB753F7A0, 16 bytes long.
 Data: <H&#255;S&#183;m           > 48 FF 53 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026DB753F4D0, 16 bytes long.
 Data: < &#255;S&#183;m           > 20 FF 53 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026DB750A1E0, 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 0x0000026DB753F750, 16 bytes long.
 Data: <&#248;&#254;S&#183;m           > F8 FE 53 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026DB753F160, 16 bytes long.
 Data: <&#208;&#254;S&#183;m           > D0 FE 53 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026DB753F430, 16 bytes long.
 Data: <&#168;&#254;S&#183;m           > A8 FE 53 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026DB753F200, 16 bytes long.
 Data: < &#254;S&#183;m           > 80 FE 53 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026DB753E610, 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 0x0000026DB753EEE0, 16 bytes long.
 Data: <X&#137;P&#183;m           > 58 89 50 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026DB750A420, 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 0x0000026DB753F6B0, 16 bytes long.
 Data: <0&#137;P&#183;m           > 30 89 50 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026DB753ED00, 16 bytes long.
 Data: < &#137;P&#183;m           > 08 89 50 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026DB753ECB0, 16 bytes long.
 Data: <&#224; P&#183;m           > E0 88 50 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026DB753F700, 16 bytes long.
 Data: <&#184; P&#183;m           > B8 88 50 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026DB753FBB0, 16 bytes long.
 Data: <  P&#183;m           > 90 88 50 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026DB753F5C0, 16 bytes long.
 Data: <h P&#183;m           > 68 88 50 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026DB7509880, 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 0x0000026DB753F2A0, 16 bytes long.
 Data: <@ P&#183;m           > 40 88 50 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026DB7508840, 320 bytes long.
 Data: <&#160;&#242;S&#183;m     P&#183;m   > A0 F2 53 B7 6D 02 00 00 80 98 50 B7 6D 02 00 00 
{277} normal block at 0x0000026DB753FB60, 16 bytes long.
 Data: <`&#254;S&#183;m           > 60 FE 53 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026DB753EC60, 16 bytes long.
 Data: <8&#254;S&#183;m           > 38 FE 53 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026DB7509F40, 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 0x0000026DB753F930, 16 bytes long.
 Data: < &#254;S&#183;m           > 10 FE 53 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026DB7509820, 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 0x0000026DB753FB10, 16 bytes long.
 Data: <X&#253;S&#183;m           > 58 FD 53 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026DB753EDF0, 16 bytes long.
 Data: <0&#253;S&#183;m           > 30 FD 53 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026DB753F110, 16 bytes long.
 Data: < &#253;S&#183;m           > 08 FD 53 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026DB753F660, 16 bytes long.
 Data: <&#224;&#252;S&#183;m           > E0 FC 53 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026DB753FAC0, 16 bytes long.
 Data: <&#184;&#252;S&#183;m           > B8 FC 53 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026DB753FA70, 16 bytes long.
 Data: < &#252;S&#183;m           > 90 FC 53 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026DB753F9D0, 16 bytes long.
 Data: <&#160;&#229;S&#183;m           > A0 E5 53 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026DB753E5A0, 40 bytes long.
 Data: <&#208;&#249;S&#183;m   &#240;  &#185;m   > D0 F9 53 B7 6D 02 00 00 F0 1C 15 B9 6D 02 00 00 
{263} normal block at 0x0000026DB753F980, 16 bytes long.
 Data: <p&#252;S&#183;m           > 70 FC 53 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026DB753F890, 16 bytes long.
 Data: <H&#252;S&#183;m           > 48 FC 53 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026DB750A300, 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 0x0000026DB753FA20, 16 bytes long.
 Data: < &#252;S&#183;m           > 20 FC 53 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026DB753FC20, 992 bytes long.
 Data: < &#250;S&#183;m    &#163;P&#183;m   > 20 FA 53 B7 6D 02 00 00 00 A3 50 B7 6D 02 00 00 
{95} normal block at 0x0000026DB750A180, 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 0x0000026DB7504CF0, 16 bytes long.
 Data: < `P&#183;m           > 80 60 50 B7 6D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000026DB7506080, 40 bytes long.
 Data: <&#240;LP&#183;m    &#161;P&#183;m   > F0 4C 50 B7 6D 02 00 00 80 A1 50 B7 6D 02 00 00 
{72} normal block at 0x0000026DB75047F0, 16 bytes long.
 Data: < &#234;1?&#247;           > 80 EA 31 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026DB7504CA0, 16 bytes long.
 Data: <@&#233;1?&#247;           > 40 E9 31 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026DB7504430, 16 bytes long.
 Data: <&#248;W.?&#247;           > F8 57 2E 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026DB75047A0, 16 bytes long.
 Data: <&#216;W.?&#247;           > D8 57 2E 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026DB7504B60, 16 bytes long.
 Data: <P .?&#247;           > 50 04 2E 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026DB7504340, 16 bytes long.
 Data: <0 .?&#247;           > 30 04 2E 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026DB7504930, 16 bytes long.
 Data: <&#224; .?&#247;           > E0 02 2E 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026DB7504890, 16 bytes long.
 Data: <  .?&#247;           > 10 04 2E 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026DB7504AC0, 16 bytes long.
 Data: <p .?&#247;           > 70 04 2E 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026DB7504250, 16 bytes long.
 Data: < &#192;,?&#247;           > 18 C0 2C 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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