Task 38622602

Name CDK2_A07_A13_r0_2-QUICO_ATM_OpenFF_CDK2-2-6-RND8485_0
Workunit 31573335
Created 20 Apr 2026, 20:14:30 UTC
Sent 20 Apr 2026, 20:14:39 UTC
Report deadline 25 Apr 2026, 20:14:39 UTC
Received 21 Apr 2026, 12:53:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 8 hours 21 min 41 sec
CPU time 7 hours 39 min 13 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 765.00 MB
Peak swap size 13.09 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:09:40 (8924): wrapper (7.9.26016): starting
23:09:40 (8924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A13_0.pdb
QB_A07_A13_0.xml
QB_A07_A13.inpcrd
QB_A07_A13_input.yaml
QB_A07_A13.pdb
QB_A07_A13.prmtop
QB_A07_A13_sys.xml
run.bat
run.sh
23:09:42 (8924): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:09:42 (8924): 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
07:30:43 (8924): C:/Windows/system32/cmd.exe exited; CPU time 27553.031250
07:30:43 (8924): 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: 351685675 bytes.
Dumping objects ->
{3835567} normal block at 0x00000175F37E51F0, 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 0x00000175F37E55E0, 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 0x00000175F37E5420, 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 0x00000175F37E52D0, 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 0x00000175F37E5260, 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 0x00000175F55154A0, 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 0x00000175F5573920, 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 0x00000175F37DD9B0, 8 bytes long.
 Data: <  v&#243;u   > 00 00 76 F3 75 01 00 00 
{3834701} normal block at 0x00000175F37E37A0, 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 0x00000175F37DD960, 8 bytes long.
 Data: <p$W&#245;u   > 70 24 57 F5 75 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000175F37D1090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000175F37D16A0, 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 0x00000175F37E4620, 16 bytes long.
 Data: <8P~&#243;u           > 38 50 7E F3 75 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000175F37E45D0, 16 bytes long.
 Data: < P~&#243;u           > 10 50 7E F3 75 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000175F37E12E0, 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 0x00000175F37E3F90, 16 bytes long.
 Data: <&#232;O~&#243;u           > E8 4F 7E F3 75 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000175F37E3EA0, 16 bytes long.
 Data: <&#192;O~&#243;u           > C0 4F 7E F3 75 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000175F37E3F40, 16 bytes long.
 Data: < O~&#243;u           > 98 4F 7E F3 75 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000175F37E3950, 16 bytes long.
 Data: <pO~&#243;u           > 70 4F 7E F3 75 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000175F37E5730, 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 0x00000175F37E48A0, 16 bytes long.
 Data: <8&#252;|&#243;u           > 38 FC 7C F3 75 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000175F37E11C0, 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 0x00000175F37E4530, 16 bytes long.
 Data: < &#252;|&#243;u           > 10 FC 7C F3 75 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000175F37E3B80, 16 bytes long.
 Data: <&#232;&#251;|&#243;u           > E8 FB 7C F3 75 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000175F37E40D0, 16 bytes long.
 Data: <&#192;&#251;|&#243;u           > C0 FB 7C F3 75 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000175F37E4670, 16 bytes long.
 Data: < &#251;|&#243;u           > 98 FB 7C F3 75 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000175F37E4120, 16 bytes long.
 Data: <p&#251;|&#243;u           > 70 FB 7C F3 75 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000175F37E4490, 16 bytes long.
 Data: <H&#251;|&#243;u           > 48 FB 7C F3 75 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000175F37E08C0, 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 0x00000175F37E3E00, 16 bytes long.
 Data: < &#251;|&#243;u           > 20 FB 7C F3 75 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000175F37CFB20, 320 bytes long.
 Data: < >~&#243;u   &#192; ~&#243;u   > 00 3E 7E F3 75 01 00 00 C0 08 7E F3 75 01 00 00 
{272} normal block at 0x00000175F37E4260, 16 bytes long.
 Data: <PO~&#243;u           > 50 4F 7E F3 75 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000175F37E4850, 16 bytes long.
 Data: <(O~&#243;u           > 28 4F 7E F3 75 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000175F37E0EC0, 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 0x00000175F37E3DB0, 16 bytes long.
 Data: < O~&#243;u           > 00 4F 7E F3 75 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000175F37E0680, 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 0x00000175F37E3E50, 16 bytes long.
 Data: <HN~&#243;u           > 48 4E 7E F3 75 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000175F37E3D60, 16 bytes long.
 Data: < N~&#243;u           > 20 4E 7E F3 75 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000175F37E3EF0, 16 bytes long.
 Data: <&#248;M~&#243;u           > F8 4D 7E F3 75 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000175F37E3D10, 16 bytes long.
 Data: <&#208;M~&#243;u           > D0 4D 7E F3 75 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000175F37E3C20, 16 bytes long.
 Data: <&#168;M~&#243;u           > A8 4D 7E F3 75 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000175F37E4210, 16 bytes long.
 Data: < M~&#243;u           > 80 4D 7E F3 75 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000175F37E3CC0, 16 bytes long.
 Data: < Q~&#243;u           > 80 51 7E F3 75 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000175F37E5180, 40 bytes long.
 Data: <&#192;<~&#243;u   &#160;TQ&#245;u   > C0 3C 7E F3 75 01 00 00 A0 54 51 F5 75 01 00 00 
{258} normal block at 0x00000175F37E4080, 16 bytes long.
 Data: <`M~&#243;u           > 60 4D 7E F3 75 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000175F37E3FE0, 16 bytes long.
 Data: <8M~&#243;u           > 38 4D 7E F3 75 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000175F37E0860, 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 0x00000175F37E4030, 16 bytes long.
 Data: < M~&#243;u           > 10 4D 7E F3 75 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000175F37E4D10, 992 bytes long.
 Data: <0@~&#243;u   ` ~&#243;u   > 30 40 7E F3 75 01 00 00 60 08 7E F3 75 01 00 00 
{90} normal block at 0x00000175F37E0F20, 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 0x00000175F37DD910, 16 bytes long.
 Data: <0&#174;|&#243;u           > 30 AE 7C F3 75 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000175F37CAE30, 40 bytes long.
 Data: < &#217;}&#243;u     ~&#243;u   > 10 D9 7D F3 75 01 00 00 20 0F 7E F3 75 01 00 00 
{67} normal block at 0x00000175F37DD190, 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 0x00000175F37DDC30, 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 0x00000175F37DDB40, 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 0x00000175F37DD140, 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 0x00000175F37DD4B0, 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 0x00000175F37DCFB0, 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 0x00000175F37DCEC0, 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 0x00000175F37DDAF0, 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 0x00000175F37DD460, 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 0x00000175F37DD000, 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>
]]>


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