Task 38612443

Name CDK2_A15_A01_r0_2-QUICO_ATM_OpenFF_CDK2-2-6-RND4757_1
Workunit 31565049
Created 16 Apr 2026, 7:17:19 UTC
Sent 16 Apr 2026, 7:17:25 UTC
Report deadline 21 Apr 2026, 7:17:25 UTC
Received 16 Apr 2026, 16:16:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649780
Run time 8 hours 24 min 53 sec
CPU time 8 hours 1 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,006.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 827.14 MB
Peak swap size 10.02 GB
Peak disk usage 3.25 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:52:32 (14988): wrapper (7.9.26016): starting
03:52:32 (14988): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A01_0.pdb
QB_A15_A01_0.xml
QB_A15_A01.inpcrd
QB_A15_A01_input.yaml
QB_A15_A01.pdb
QB_A15_A01.prmtop
QB_A15_A01_sys.xml
run.bat
run.sh
03:52:34 (14988): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:52:34 (14988): 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
12:16:27 (14988): C:/Windows/system32/cmd.exe exited; CPU time 28881.062500
12:16:27 (14988): 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: 458764933 bytes.
Dumping objects ->
{3835478} normal block at 0x00000203863FCAB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835467} normal block at 0x0000020384664AE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x0000020384664D80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835445} normal block at 0x0000020384664D10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835434} normal block at 0x0000020384664A70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835403} normal block at 0x0000020386445780, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835392} normal block at 0x000002038645DC90, 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) : {3835389} normal block at 0x000002038465D100, 8 bytes long.
 Data: <  `&#132;    > 00 00 60 84 03 02 00 00 
{3834662} normal block at 0x000002038645E4D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002038465D380, 8 bytes long.
 Data: < jI&#134;    > 80 6A 49 86 03 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000020384651ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002038464E050, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000020384665680, 16 bytes long.
 Data: <&#232;ef&#132;            > E8 65 66 84 03 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020384665C20, 16 bytes long.
 Data: <&#192;ef&#132;            > C0 65 66 84 03 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020384660D70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000020384665C70, 16 bytes long.
 Data: < ef&#132;            > 98 65 66 84 03 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020384665AE0, 16 bytes long.
 Data: <pef&#132;            > 70 65 66 84 03 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020384665400, 16 bytes long.
 Data: <Hef&#132;            > 48 65 66 84 03 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020384665B80, 16 bytes long.
 Data: < ef&#132;            > 20 65 66 84 03 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000203846646F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000020384665E00, 16 bytes long.
 Data: <  e&#132;            > 88 0A 65 84 03 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000203846608F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000020384665DB0, 16 bytes long.
 Data: <` e&#132;            > 60 0A 65 84 03 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020384665CC0, 16 bytes long.
 Data: <8 e&#132;            > 38 0A 65 84 03 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020384664FA0, 16 bytes long.
 Data: <  e&#132;            > 10 0A 65 84 03 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000203846658B0, 16 bytes long.
 Data: <&#232;	e&#132;            > E8 09 65 84 03 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020384665540, 16 bytes long.
 Data: <&#192;	e&#132;            > C0 09 65 84 03 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020384665810, 16 bytes long.
 Data: < 	e&#132;            > 98 09 65 84 03 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020384660410, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{275} normal block at 0x0000020384665860, 16 bytes long.
 Data: <p	e&#132;            > 70 09 65 84 03 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020384650970, 320 bytes long.
 Data: <`Xf&#132;      f&#132;    > 60 58 66 84 03 02 00 00 10 04 66 84 03 02 00 00 
{273} normal block at 0x00000203846656D0, 16 bytes long.
 Data: < ef&#132;            > 00 65 66 84 03 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020384665A90, 16 bytes long.
 Data: <&#216;df&#132;            > D8 64 66 84 03 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020384660350, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000020384665D60, 16 bytes long.
 Data: <&#176;df&#132;            > B0 64 66 84 03 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020384660650, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000020384665A40, 16 bytes long.
 Data: <&#248;cf&#132;            > F8 63 66 84 03 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020384665360, 16 bytes long.
 Data: <&#208;cf&#132;            > D0 63 66 84 03 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020384665630, 16 bytes long.
 Data: <&#168;cf&#132;            > A8 63 66 84 03 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020384665BD0, 16 bytes long.
 Data: < cf&#132;            > 80 63 66 84 03 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000203846659F0, 16 bytes long.
 Data: <Xcf&#132;            > 58 63 66 84 03 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000203846651D0, 16 bytes long.
 Data: <0cf&#132;            > 30 63 66 84 03 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000203846657C0, 16 bytes long.
 Data: < If&#132;            > 90 49 66 84 03 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020384664990, 40 bytes long.
 Data: <&#192;Wf&#132;     WD&#134;    > C0 57 66 84 03 02 00 00 80 57 44 86 03 02 00 00 
{259} normal block at 0x0000020384665310, 16 bytes long.
 Data: < cf&#132;            > 10 63 66 84 03 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020384665180, 16 bytes long.
 Data: <&#232;bf&#132;            > E8 62 66 84 03 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020384660CB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000203846655E0, 16 bytes long.
 Data: <&#192;bf&#132;            > C0 62 66 84 03 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000203846662C0, 992 bytes long.
 Data: <&#224;Uf&#132;    &#176; f&#132;    > E0 55 66 84 03 02 00 00 B0 0C 66 84 03 02 00 00 
{91} normal block at 0x0000020384660AD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002038465DB50, 16 bytes long.
 Data: <  e&#132;            > 20 15 65 84 03 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000020384651520, 40 bytes long.
 Data: <P&#219;e&#132;    &#208; f&#132;    > 50 DB 65 84 03 02 00 00 D0 0A 66 84 03 02 00 00 
{68} normal block at 0x000002038465D9C0, 16 bytes long.
 Data: < &#234;&#186;&#151;&#246;           > 80 EA BA 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002038465CCF0, 16 bytes long.
 Data: <@&#233;&#186;&#151;&#246;           > 40 E9 BA 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002038465D1F0, 16 bytes long.
 Data: <&#248;W&#183;&#151;&#246;           > F8 57 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002038465D240, 16 bytes long.
 Data: <&#216;W&#183;&#151;&#246;           > D8 57 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002038465D830, 16 bytes long.
 Data: <P &#183;&#151;&#246;           > 50 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002038465D010, 16 bytes long.
 Data: <0 &#183;&#151;&#246;           > 30 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002038465D4C0, 16 bytes long.
 Data: <&#224; &#183;&#151;&#246;           > E0 02 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002038465D6F0, 16 bytes long.
 Data: <  &#183;&#151;&#246;           > 10 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002038465CFC0, 16 bytes long.
 Data: <p &#183;&#151;&#246;           > 70 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002038465DA60, 16 bytes long.
 Data: < &#192;&#181;&#151;&#246;           > 18 C0 B5 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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