Task 38623077

Name CDK2_A08_A10_r0_3-QUICO_ATM_OpenFF_CDK2-4-6-RND2652_1
Workunit 31564896
Created 21 Apr 2026, 5:01:15 UTC
Sent 21 Apr 2026, 5:01:17 UTC
Report deadline 26 Apr 2026, 5:01:17 UTC
Received 21 Apr 2026, 8:26:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651969
Run time 3 hours 9 min 33 sec
CPU time 3 hours 3 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,286.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 844.77 MB
Peak swap size 13.21 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:16:42 (35260): wrapper (7.9.26016): starting
07:16:42 (35260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
07:16:43 (35260): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:16:43 (35260): 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\6\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\6\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
10:25:32 (35260): C:/Windows/system32/cmd.exe exited; CPU time 10987.328125
10:25:32 (35260): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 226078314 bytes.
Dumping objects ->
{3835562} normal block at 0x0000029479D1D880, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835551} normal block at 0x0000029479D1D3B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835540} normal block at 0x0000029479D1D6C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835529} normal block at 0x0000029479D1DEA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835518} normal block at 0x0000029477FA5010, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835487} normal block at 0x0000029479D68500, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x0000029479D7D3E0, 85 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) : {3835473} normal block at 0x0000029477F9DCC0, 8 bytes long.
 Data: <  Lx&#148;   > 00 00 4C 78 94 02 00 00 
{3834694} normal block at 0x0000029479D7D0C0, 85 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 0x0000029477F9D4A0, 8 bytes long.
 Data: <`&#234;&#199;y&#148;   > 60 EA C7 79 94 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000029477F90E90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000029477F921B0, 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 0x0000029477FA5B80, 16 bytes long.
 Data: <&#168;j&#250;w&#148;           > A8 6A FA 77 94 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000029477FA59F0, 16 bytes long.
 Data: < j&#250;w&#148;           > 80 6A FA 77 94 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000029477FA19F0, 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 0x0000029477FA61C0, 16 bytes long.
 Data: <Xj&#250;w&#148;           > 58 6A FA 77 94 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029477FA5B30, 16 bytes long.
 Data: <0j&#250;w&#148;           > 30 6A FA 77 94 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029477FA60D0, 16 bytes long.
 Data: < j&#250;w&#148;           > 08 6A FA 77 94 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029477FA5C70, 16 bytes long.
 Data: <&#224;i&#250;w&#148;           > E0 69 FA 77 94 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029477FA4E50, 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 0x0000029477FA62B0, 16 bytes long.
 Data: <8&#250;&#248;w&#148;           > 38 FA F8 77 94 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029477FA18D0, 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 0x0000029477FA59A0, 16 bytes long.
 Data: < &#250;&#248;w&#148;           > 10 FA F8 77 94 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029477FA6080, 16 bytes long.
 Data: <&#232;&#249;&#248;w&#148;           > E8 F9 F8 77 94 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029477FA6170, 16 bytes long.
 Data: <&#192;&#249;&#248;w&#148;           > C0 F9 F8 77 94 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029477FA5EA0, 16 bytes long.
 Data: < &#249;&#248;w&#148;           > 98 F9 F8 77 94 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029477FA5950, 16 bytes long.
 Data: <p&#249;&#248;w&#148;           > 70 F9 F8 77 94 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029477FA6530, 16 bytes long.
 Data: <H&#249;&#248;w&#148;           > 48 F9 F8 77 94 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029477FA16F0, 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 0x0000029477FA6670, 16 bytes long.
 Data: < &#249;&#248;w&#148;           > 20 F9 F8 77 94 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029477F8F920, 320 bytes long.
 Data: <pf&#250;w&#148;   &#240; &#250;w&#148;   > 70 66 FA 77 94 02 00 00 F0 16 FA 77 94 02 00 00 
{279} normal block at 0x0000029477FA6490, 16 bytes long.
 Data: <&#192;i&#250;w&#148;           > C0 69 FA 77 94 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029477FA6440, 16 bytes long.
 Data: < i&#250;w&#148;           > 98 69 FA 77 94 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029477FA1510, 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 0x0000029477FA5810, 16 bytes long.
 Data: <pi&#250;w&#148;           > 70 69 FA 77 94 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029477FA1E70, 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 0x0000029477FA6030, 16 bytes long.
 Data: <&#184;h&#250;w&#148;           > B8 68 FA 77 94 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029477FA5C20, 16 bytes long.
 Data: < h&#250;w&#148;           > 90 68 FA 77 94 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029477FA5FE0, 16 bytes long.
 Data: <hh&#250;w&#148;           > 68 68 FA 77 94 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029477FA6120, 16 bytes long.
 Data: <@h&#250;w&#148;           > 40 68 FA 77 94 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029477FA5A40, 16 bytes long.
 Data: < h&#250;w&#148;           > 18 68 FA 77 94 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029477FA65D0, 16 bytes long.
 Data: <&#240;g&#250;w&#148;           > F0 67 FA 77 94 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029477FA5AE0, 16 bytes long.
 Data: <&#176;K&#250;w&#148;           > B0 4B FA 77 94 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029477FA4BB0, 40 bytes long.
 Data: <&#224;Z&#250;w&#148;    &#133;&#214;y&#148;   > E0 5A FA 77 94 02 00 00 00 85 D6 79 94 02 00 00 
{265} normal block at 0x0000029477FA5DB0, 16 bytes long.
 Data: <&#208;g&#250;w&#148;           > D0 67 FA 77 94 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029477FA58B0, 16 bytes long.
 Data: <&#168;g&#250;w&#148;           > A8 67 FA 77 94 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029477FA1BD0, 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 0x0000029477FA5F90, 16 bytes long.
 Data: < g&#250;w&#148;           > 80 67 FA 77 94 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029477FA6780, 992 bytes long.
 Data: < _&#250;w&#148;   &#208; &#250;w&#148;   > 90 5F FA 77 94 02 00 00 D0 1B FA 77 94 02 00 00 
{97} normal block at 0x0000029477FA1C30, 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 0x0000029477F9E1C0, 16 bytes long.
 Data: < L&#250;w&#148;           > 90 4C FA 77 94 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000029477FA4C90, 40 bytes long.
 Data: <&#192;&#225;&#249;w&#148;   0 &#250;w&#148;   > C0 E1 F9 77 94 02 00 00 30 1C FA 77 94 02 00 00 
{74} normal block at 0x0000029477F9E080, 16 bytes long.
 Data: < &#234;&#210;<&#246;           > 80 EA D2 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000029477F9DB80, 16 bytes long.
 Data: <@&#233;&#210;<&#246;           > 40 E9 D2 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000029477F9DA40, 16 bytes long.
 Data: <&#248;W&#207;<&#246;           > F8 57 CF 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000029477F9DF40, 16 bytes long.
 Data: <&#216;W&#207;<&#246;           > D8 57 CF 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029477F9DDB0, 16 bytes long.
 Data: <P &#207;<&#246;           > 50 04 CF 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029477F9DEA0, 16 bytes long.
 Data: <0 &#207;<&#246;           > 30 04 CF 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029477F9E120, 16 bytes long.
 Data: <&#224; &#207;<&#246;           > E0 02 CF 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029477F9D2C0, 16 bytes long.
 Data: <  &#207;<&#246;           > 10 04 CF 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029477F9D9F0, 16 bytes long.
 Data: <p &#207;<&#246;           > 70 04 CF 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029477F9E0D0, 16 bytes long.
 Data: < &#192;&#205;<&#246;           > 18 C0 CD 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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