Task 38619983

Name CDK2_A03_A01_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-3-6-RND4108_0
Workunit 31571269
Created 19 Apr 2026, 3:55:53 UTC
Sent 19 Apr 2026, 3:56:00 UTC
Report deadline 24 Apr 2026, 3:56:00 UTC
Received 20 Apr 2026, 12:16:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 9 hours 8 min 11 sec
CPU time 8 hours 47 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 757.45 MB
Peak swap size 13.07 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:08:19 (12700): wrapper (7.9.26016): starting
06:08:19 (12700): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A01_0.pdb
QB_A03_A01_0.xml
QB_A03_A01.inpcrd
QB_A03_A01_input.yaml
QB_A03_A01.pdb
QB_A03_A01.prmtop
QB_A03_A01_sys.xml
run.bat
run.sh
06:08:20 (12700): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:08:20 (12700): 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
15:15:49 (12700): C:/Windows/system32/cmd.exe exited; CPU time 31679.375000
15:15:49 (12700): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 385094055 bytes.
Dumping objects ->
{3835567} normal block at 0x000001B151225730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000001B151225180, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000001B151225420, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x000001B151225880, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x000001B1512253B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x000001B152FE7FA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x000001B153043920, 235 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) : {3835478} normal block at 0x000001B15121DDC0, 8 bytes long.
 Data: <  {Q&#177;   > 00 00 7B 51 B1 01 00 00 
{3834701} normal block at 0x000001B1512237A0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001B15121DD20, 8 bytes long.
 Data: < &#213; Q&#177;   > 20 D5 20 51 B1 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001B151211090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B151211A00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001B151224620, 16 bytes long.
 Data: <8P"Q&#177;           > 38 50 22 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B1512240D0, 16 bytes long.
 Data: < P"Q&#177;           > 10 50 22 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B151220AA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001B151224800, 16 bytes long.
 Data: <&#232;O"Q&#177;           > E8 4F 22 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B1512245D0, 16 bytes long.
 Data: <&#192;O"Q&#177;           > C0 4F 22 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B1512246C0, 16 bytes long.
 Data: < O"Q&#177;           > 98 4F 22 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B1512242B0, 16 bytes long.
 Data: <pO"Q&#177;           > 70 4F 22 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B151225810, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001B151224580, 16 bytes long.
 Data: <8&#252; Q&#177;           > 38 FC 20 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B151220E60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001B1512243F0, 16 bytes long.
 Data: < &#252; Q&#177;           > 10 FC 20 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B151224260, 16 bytes long.
 Data: <&#232;&#251; Q&#177;           > E8 FB 20 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B1512239A0, 16 bytes long.
 Data: <&#192;&#251; Q&#177;           > C0 FB 20 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B151224670, 16 bytes long.
 Data: < &#251; Q&#177;           > 98 FB 20 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B151224490, 16 bytes long.
 Data: <p&#251; Q&#177;           > 70 FB 20 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B151223A40, 16 bytes long.
 Data: <H&#251; Q&#177;           > 48 FB 20 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B151220440, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001B151224210, 16 bytes long.
 Data: < &#251; Q&#177;           > 20 FB 20 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B15120FB20, 320 bytes long.
 Data: < B"Q&#177;   @ "Q&#177;   > 10 42 22 51 B1 01 00 00 40 04 22 51 B1 01 00 00 
{272} normal block at 0x000001B151223F90, 16 bytes long.
 Data: <PO"Q&#177;           > 50 4F 22 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B151223CC0, 16 bytes long.
 Data: <(O"Q&#177;           > 28 4F 22 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B151220B60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001B151224120, 16 bytes long.
 Data: < O"Q&#177;           > 00 4F 22 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B151221220, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001B151223D60, 16 bytes long.
 Data: <HN"Q&#177;           > 48 4E 22 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B151224530, 16 bytes long.
 Data: < N"Q&#177;           > 20 4E 22 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B151223B30, 16 bytes long.
 Data: <&#248;M"Q&#177;           > F8 4D 22 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B151223C20, 16 bytes long.
 Data: <&#208;M"Q&#177;           > D0 4D 22 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B151224300, 16 bytes long.
 Data: <&#168;M"Q&#177;           > A8 4D 22 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B151224440, 16 bytes long.
 Data: < M"Q&#177;           > 80 4D 22 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B1512243A0, 16 bytes long.
 Data: <@S"Q&#177;           > 40 53 22 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B151225340, 40 bytes long.
 Data: <&#160;C"Q&#177;   &#160; &#254;R&#177;   > A0 43 22 51 B1 01 00 00 A0 7F FE 52 B1 01 00 00 
{258} normal block at 0x000001B151224850, 16 bytes long.
 Data: <`M"Q&#177;           > 60 4D 22 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B151223EA0, 16 bytes long.
 Data: <8M"Q&#177;           > 38 4D 22 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B1512211C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001B1512244E0, 16 bytes long.
 Data: < M"Q&#177;           > 10 4D 22 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B151224D10, 992 bytes long.
 Data: <&#224;D"Q&#177;   &#192; "Q&#177;   > E0 44 22 51 B1 01 00 00 C0 11 22 51 B1 01 00 00 
{90} normal block at 0x000001B151220A40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001B15121DC80, 16 bytes long.
 Data: <0&#174; Q&#177;           > 30 AE 20 51 B1 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001B15120AE30, 40 bytes long.
 Data: < &#220;!Q&#177;   @ "Q&#177;   > 80 DC 21 51 B1 01 00 00 40 0A 22 51 B1 01 00 00 
{67} normal block at 0x000001B15121D960, 16 bytes long.
 Data: < &#234;\ &#246;           > 80 EA 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B15121DB90, 16 bytes long.
 Data: <@&#233;\ &#246;           > 40 E9 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B15121D3C0, 16 bytes long.
 Data: <&#248;WY &#246;           > F8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B15121DA00, 16 bytes long.
 Data: <&#216;WY &#246;           > D8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B15121DD70, 16 bytes long.
 Data: <P Y &#246;           > 50 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B15121DC30, 16 bytes long.
 Data: <0 Y &#246;           > 30 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B15121DCD0, 16 bytes long.
 Data: <&#224; Y &#246;           > E0 02 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B15121D8C0, 16 bytes long.
 Data: <  Y &#246;           > 10 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B15121D460, 16 bytes long.
 Data: <p Y &#246;           > 70 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B15121D410, 16 bytes long.
 Data: < &#192;W &#246;           > 18 C0 57 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra