Task 38623379

Name CDK2_A06_A01_r0_5-QUICO_ATM_GAFF2_NAGL_CDK2-5-6-RND9175_0
Workunit 31574002
Created 21 Apr 2026, 11:30:39 UTC
Sent 21 Apr 2026, 11:30:43 UTC
Report deadline 26 Apr 2026, 11:30:43 UTC
Received 21 Apr 2026, 16:59:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 3 hours 57 min 52 sec
CPU time 3 hours 57 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 792.05 MB
Peak swap size 7.03 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:02:01 (25256): wrapper (7.9.26016): starting
06:02:01 (25256): 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
06:02:02 (25256): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:02:02 (25256): 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
09:59:03 (25256): C:/Windows/system32/cmd.exe exited; CPU time 14272.140625
09:59:03 (25256): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 366182085 bytes.
Dumping objects ->
{3835628} normal block at 0x000002B6642F54F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835617} normal block at 0x000002B662625F20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x000002B662625E40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835595} normal block at 0x000002B6626260E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835584} normal block at 0x000002B662625EB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835553} normal block at 0x000002B66426B220, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000002B6642810F0, 102 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) : {3835539} normal block at 0x000002B66261DDF0, 8 bytes long.
 Data: <  _b&#182;   > 00 00 5F 62 B6 02 00 00 
{3834728} normal block at 0x000002B6642808B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000002B66261E2F0, 8 bytes long.
 Data: <p&#232; d&#182;   > 70 E8 17 64 B6 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002B662611960, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002B662612430, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002B6626266B0, 16 bytes long.
 Data: <Hybb&#182;           > 48 79 62 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002B6626274C0, 16 bytes long.
 Data: < ybb&#182;           > 20 79 62 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002B662620DD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002B6626267F0, 16 bytes long.
 Data: <&#248;xbb&#182;           > F8 78 62 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B662626D90, 16 bytes long.
 Data: <&#208;xbb&#182;           > D0 78 62 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B6626267A0, 16 bytes long.
 Data: <&#168;xbb&#182;           > A8 78 62 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B662626890, 16 bytes long.
 Data: < xbb&#182;           > 80 78 62 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B662625A50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002B662627010, 16 bytes long.
 Data: <&#200;&#251;`b&#182;           > C8 FB 60 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B662620D70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002B662626DE0, 16 bytes long.
 Data: <&#160;&#251;`b&#182;           > A0 FB 60 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B6626273D0, 16 bytes long.
 Data: <x&#251;`b&#182;           > 78 FB 60 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B662627510, 16 bytes long.
 Data: <P&#251;`b&#182;           > 50 FB 60 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B662626840, 16 bytes long.
 Data: <(&#251;`b&#182;           > 28 FB 60 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B662626750, 16 bytes long.
 Data: < &#251;`b&#182;           > 00 FB 60 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B6626268E0, 16 bytes long.
 Data: <&#216;&#250;`b&#182;           > D8 FA 60 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B662620050, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002B662627100, 16 bytes long.
 Data: <&#176;&#250;`b&#182;           > B0 FA 60 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B66260FAB0, 320 bytes long.
 Data: < qbb&#182;   P bb&#182;   > 00 71 62 62 B6 02 00 00 50 00 62 62 B6 02 00 00 
{279} normal block at 0x000002B662627290, 16 bytes long.
 Data: <`xbb&#182;           > 60 78 62 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B662626C00, 16 bytes long.
 Data: <8xbb&#182;           > 38 78 62 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B662620D10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002B662626C50, 16 bytes long.
 Data: < xbb&#182;           > 10 78 62 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B662620230, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002B662626CF0, 16 bytes long.
 Data: <Xwbb&#182;           > 58 77 62 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B6626269D0, 16 bytes long.
 Data: <0wbb&#182;           > 30 77 62 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B662627330, 16 bytes long.
 Data: < wbb&#182;           > 08 77 62 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B662626B10, 16 bytes long.
 Data: <&#224;vbb&#182;           > E0 76 62 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B662626FC0, 16 bytes long.
 Data: <&#184;vbb&#182;           > B8 76 62 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B662626D40, 16 bytes long.
 Data: < vbb&#182;           > 90 76 62 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B662627240, 16 bytes long.
 Data: < \bb&#182;           > 80 5C 62 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B662625C80, 40 bytes long.
 Data: <@rbb&#182;    &#178;&d&#182;   > 40 72 62 62 B6 02 00 00 20 B2 26 64 B6 02 00 00 
{265} normal block at 0x000002B662626A20, 16 bytes long.
 Data: <pvbb&#182;           > 70 76 62 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B6626275B0, 16 bytes long.
 Data: <Hvbb&#182;           > 48 76 62 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B6626201D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002B662626ED0, 16 bytes long.
 Data: < vbb&#182;           > 20 76 62 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B662627620, 992 bytes long.
 Data: <&#208;nbb&#182;   &#208; bb&#182;   > D0 6E 62 62 B6 02 00 00 D0 01 62 62 B6 02 00 00 
{97} normal block at 0x000002B662620110, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002B66261DDA0, 16 bytes long.
 Data: <0%bb&#182;           > 30 25 62 62 B6 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002B662622530, 40 bytes long.
 Data: <&#160;&#221;ab&#182;     bb&#182;   > A0 DD 61 62 B6 02 00 00 10 01 62 62 B6 02 00 00 
{74} normal block at 0x000002B66261DF30, 16 bytes long.
 Data: < &#234; w&#246;           > 80 EA 1E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002B66261E020, 16 bytes long.
 Data: <@&#233; w&#246;           > 40 E9 1E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002B66261E660, 16 bytes long.
 Data: <&#248;W w&#246;           > F8 57 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B66261E840, 16 bytes long.
 Data: <&#216;W w&#246;           > D8 57 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B66261E7F0, 16 bytes long.
 Data: <P  w&#246;           > 50 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B66261E5C0, 16 bytes long.
 Data: <0  w&#246;           > 30 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B66261E750, 16 bytes long.
 Data: <&#224;  w&#246;           > E0 02 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B66261E520, 16 bytes long.
 Data: <   w&#246;           > 10 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B66261E7A0, 16 bytes long.
 Data: <p  w&#246;           > 70 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B66261EBB0, 16 bytes long.
 Data: < &#192; w&#246;           > 18 C0 19 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra