Task 38609881

Name CDK2_A10_A01_r0_3-QUICO_ATM_OpenFF_CDK2-1-6-RND2885_0
Workunit 31562871
Created 15 Apr 2026, 3:54:49 UTC
Sent 15 Apr 2026, 3:55:10 UTC
Report deadline 20 Apr 2026, 3:55:10 UTC
Received 15 Apr 2026, 9:55:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603186
Run time 5 hours 59 min 41 sec
CPU time 5 hours 59 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,125.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 814.56 MB
Peak swap size 10.04 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:56:38 (6204): wrapper (7.9.26016): starting
05:56:41 (6204): 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
05:56:44 (6204): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:56:50 (6204): 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\4\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\4\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
11:55:06 (6204): C:/Windows/system32/cmd.exe exited; CPU time 21581.625000
11:55:06 (6204): 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: 273622661 bytes.
Dumping objects ->
{3835247} normal block at 0x00000117BA7A6170, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x00000117BA7A6100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x00000117BA7A6020, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835214} normal block at 0x00000117BA7A5D10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x00000117BA7A5C30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835172} normal block at 0x00000117BC619000, 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) : {3835158} normal block at 0x00000117BA79D480, 8 bytes long.
 Data: <  &#202;&#186;    > 00 00 CA BA 17 01 00 00 
{3833963} normal block at 0x00000117BA79DE30, 8 bytes long.
 Data: < &#214;x&#186;    > 90 D6 78 BA 17 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000117BA791480, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000117BA7926B0, 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 0x00000117BA7A4770, 16 bytes long.
 Data: <&#200;ez&#186;            > C8 65 7A BA 17 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000117BA7A51C0, 16 bytes long.
 Data: <&#160;ez&#186;            > A0 65 7A BA 17 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000117BA7A0AF0, 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 0x00000117BA7A4720, 16 bytes long.
 Data: <xez&#186;            > 78 65 7A BA 17 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000117BA7A4B80, 16 bytes long.
 Data: <Pez&#186;            > 50 65 7A BA 17 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000117BA7A50D0, 16 bytes long.
 Data: <(ez&#186;            > 28 65 7A BA 17 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000117BA7A4A90, 16 bytes long.
 Data: < ez&#186;            > 00 65 7A BA 17 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000117BA7A61E0, 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 0x00000117BA7A4A40, 16 bytes long.
 Data: <&#232;&#241;x&#186;            > E8 F1 78 BA 17 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000117BA7A09D0, 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 0x00000117BA7A5620, 16 bytes long.
 Data: <&#192;&#241;x&#186;            > C0 F1 78 BA 17 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000117BA7A5120, 16 bytes long.
 Data: < &#241;x&#186;            > 98 F1 78 BA 17 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000117BA7A4900, 16 bytes long.
 Data: <p&#241;x&#186;            > 70 F1 78 BA 17 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000117BA7A55D0, 16 bytes long.
 Data: <H&#241;x&#186;            > 48 F1 78 BA 17 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000117BA7A48B0, 16 bytes long.
 Data: < &#241;x&#186;            > 20 F1 78 BA 17 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000117BA7A5490, 16 bytes long.
 Data: <&#248;&#240;x&#186;            > F8 F0 78 BA 17 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000117BA7A1330, 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 0x00000117BA7A4810, 16 bytes long.
 Data: <&#208;&#240;x&#186;            > D0 F0 78 BA 17 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000117BA78F0D0, 320 bytes long.
 Data: < Hz&#186;    0 z&#186;    > 10 48 7A BA 17 01 00 00 30 13 7A BA 17 01 00 00 
{277} normal block at 0x00000117BA7A5030, 16 bytes long.
 Data: <&#224;dz&#186;            > E0 64 7A BA 17 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000117BA7A5440, 16 bytes long.
 Data: <&#184;dz&#186;            > B8 64 7A BA 17 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000117BA7A0790, 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 0x00000117BA7A4C70, 16 bytes long.
 Data: < dz&#186;            > 90 64 7A BA 17 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000117BA7A1030, 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 0x00000117BA7A49F0, 16 bytes long.
 Data: <&#216;cz&#186;            > D8 63 7A BA 17 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000117BA7A4EA0, 16 bytes long.
 Data: <&#176;cz&#186;            > B0 63 7A BA 17 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000117BA7A4D60, 16 bytes long.
 Data: < cz&#186;            > 88 63 7A BA 17 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000117BA7A4DB0, 16 bytes long.
 Data: <`cz&#186;            > 60 63 7A BA 17 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000117BA7A5080, 16 bytes long.
 Data: <8cz&#186;            > 38 63 7A BA 17 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000117BA7A4D10, 16 bytes long.
 Data: < cz&#186;            > 10 63 7A BA 17 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000117BA7A5170, 16 bytes long.
 Data: <&#208;^z&#186;            > D0 5E 7A BA 17 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000117BA7A5ED0, 40 bytes long.
 Data: <pQz&#186;      a&#188;    > 70 51 7A BA 17 01 00 00 00 90 61 BC 17 01 00 00 
{263} normal block at 0x00000117BA7A5530, 16 bytes long.
 Data: <&#240;bz&#186;            > F0 62 7A BA 17 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000117BA7A5260, 16 bytes long.
 Data: <&#200;bz&#186;            > C8 62 7A BA 17 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000117BA7A12D0, 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 0x00000117BA7A46D0, 16 bytes long.
 Data: <&#160;bz&#186;            > A0 62 7A BA 17 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000117BA7A62A0, 992 bytes long.
 Data: <&#208;Fz&#186;    &#208; z&#186;    > D0 46 7A BA 17 01 00 00 D0 12 7A BA 17 01 00 00 
{95} normal block at 0x00000117BA7A0DF0, 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 0x00000117BA79DB10, 16 bytes long.
 Data: <`&#210;x&#186;            > 60 D2 78 BA 17 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000117BA78D260, 40 bytes long.
 Data: < &#219;y&#186;    &#240; z&#186;    > 10 DB 79 BA 17 01 00 00 F0 0D 7A BA 17 01 00 00 
{72} normal block at 0x00000117BA79D110, 16 bytes long.
 Data: < &#234; &#160;&#247;           > 80 EA 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000117BA79D980, 16 bytes long.
 Data: <@&#233; &#160;&#247;           > 40 E9 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000117BA79DD90, 16 bytes long.
 Data: <&#248;W &#160;&#247;           > F8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000117BA79D020, 16 bytes long.
 Data: <&#216;W &#160;&#247;           > D8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000117BA79D5C0, 16 bytes long.
 Data: <P  &#160;&#247;           > 50 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000117BA79D8E0, 16 bytes long.
 Data: <0  &#160;&#247;           > 30 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000117BA79D250, 16 bytes long.
 Data: <&#224;  &#160;&#247;           > E0 02 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000117BA79D7A0, 16 bytes long.
 Data: <   &#160;&#247;           > 10 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000117BA79D700, 16 bytes long.
 Data: <p  &#160;&#247;           > 70 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000117BA79D6B0, 16 bytes long.
 Data: < &#192; &#160;&#247;           > 18 C0 18 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra