Task 38632206

Name CDK2_A05_A14_r0_5-QUICO_ATM_OpenFF_CDK2-2-6-RND6881_0
Workunit 31581154
Created 26 Apr 2026, 8:55:30 UTC
Sent 26 Apr 2026, 8:55:35 UTC
Report deadline 1 May 2026, 8:55:35 UTC
Received 29 Apr 2026, 9:02:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618086
Run time 15 hours 38 min 33 sec
CPU time 10 hours 9 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,340.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 832.06 MB
Peak swap size 8.57 GB
Peak disk usage 4.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:58:58 (35596): wrapper (7.9.26016): starting
09:58:58 (35596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A14_0.pdb
QB_A05_A14_0.xml
QB_A05_A14.inpcrd
QB_A05_A14_input.yaml
QB_A05_A14.pdb
QB_A05_A14.prmtop
QB_A05_A14_sys.xml
run.bat
run.sh
09:59:00 (35596): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:59:00 (35596): 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
02:01:54 (35596): C:/Windows/system32/cmd.exe exited; CPU time 36548.078125
02:01:54 (35596): 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: 860550981 bytes.
Dumping objects ->
{3835456} normal block at 0x000001E0A4D45450, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x000001E0A4D45A00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835434} normal block at 0x000001E0A4D45530, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835423} normal block at 0x000001E0A4D45920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835412} normal block at 0x000001E0A4D455A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835381} normal block at 0x000001E0A6B1C0F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835370} normal block at 0x000001E0A6B2F5D0, 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) : {3835367} normal block at 0x000001E0A4D3DF10, 8 bytes long.
 Data: <  &#206;&#164;&#224;   > 00 00 CE A4 E0 01 00 00 
{3834652} normal block at 0x000001E0A6B2F940, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001E0A4D3E4B0, 8 bytes long.
 Data: <&#192;L&#212;&#164;&#224;   > C0 4C D4 A4 E0 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E0A4D41B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E0A4D37180, 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 0x000001E0A4D466B0, 16 bytes long.
 Data: <&#168;s&#212;&#164;&#224;           > A8 73 D4 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E0A4D46FC0, 16 bytes long.
 Data: < s&#212;&#164;&#224;           > 80 73 D4 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E0A4D3FAC0, 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 0x000001E0A4D469D0, 16 bytes long.
 Data: <Xs&#212;&#164;&#224;           > 58 73 D4 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E0A4D46E30, 16 bytes long.
 Data: <0s&#212;&#164;&#224;           > 30 73 D4 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E0A4D46110, 16 bytes long.
 Data: < s&#212;&#164;&#224;           > 08 73 D4 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E0A4D462F0, 16 bytes long.
 Data: <&#224;r&#212;&#164;&#224;           > E0 72 D4 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E0A4D45610, 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 0x000001E0A4D46570, 16 bytes long.
 Data: <X&#245;&#211;&#164;&#224;           > 58 F5 D3 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E0A4D40480, 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 0x000001E0A4D46F70, 16 bytes long.
 Data: <0&#245;&#211;&#164;&#224;           > 30 F5 D3 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E0A4D46E80, 16 bytes long.
 Data: < &#245;&#211;&#164;&#224;           > 08 F5 D3 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E0A4D46C50, 16 bytes long.
 Data: <&#224;&#244;&#211;&#164;&#224;           > E0 F4 D3 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E0A4D47010, 16 bytes long.
 Data: <&#184;&#244;&#211;&#164;&#224;           > B8 F4 D3 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E0A4D46C00, 16 bytes long.
 Data: < &#244;&#211;&#164;&#224;           > 90 F4 D3 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E0A4D46520, 16 bytes long.
 Data: <h&#244;&#211;&#164;&#224;           > 68 F4 D3 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E0A4D3FA60, 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 0x000001E0A4D46340, 16 bytes long.
 Data: <@&#244;&#211;&#164;&#224;           > 40 F4 D3 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E0A4D3F440, 320 bytes long.
 Data: <@c&#212;&#164;&#224;   `&#250;&#211;&#164;&#224;   > 40 63 D4 A4 E0 01 00 00 60 FA D3 A4 E0 01 00 00 
{277} normal block at 0x000001E0A4D461B0, 16 bytes long.
 Data: <&#192;r&#212;&#164;&#224;           > C0 72 D4 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E0A4D46BB0, 16 bytes long.
 Data: < r&#212;&#164;&#224;           > 98 72 D4 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E0A4D3F640, 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 0x000001E0A4D46980, 16 bytes long.
 Data: <pr&#212;&#164;&#224;           > 70 72 D4 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E0A4D404E0, 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 0x000001E0A4D46610, 16 bytes long.
 Data: <&#184;q&#212;&#164;&#224;           > B8 71 D4 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E0A4D462A0, 16 bytes long.
 Data: < q&#212;&#164;&#224;           > 90 71 D4 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E0A4D46750, 16 bytes long.
 Data: <hq&#212;&#164;&#224;           > 68 71 D4 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E0A4D468E0, 16 bytes long.
 Data: <@q&#212;&#164;&#224;           > 40 71 D4 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E0A4D46200, 16 bytes long.
 Data: < q&#212;&#164;&#224;           > 18 71 D4 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E0A4D46840, 16 bytes long.
 Data: <&#240;p&#212;&#164;&#224;           > F0 70 D4 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E0A4D46DE0, 16 bytes long.
 Data: < S&#212;&#164;&#224;           > 00 53 D4 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E0A4D45300, 40 bytes long.
 Data: <&#224;m&#212;&#164;&#224;   &#240;&#192;&#177;&#166;&#224;   > E0 6D D4 A4 E0 01 00 00 F0 C0 B1 A6 E0 01 00 00 
{263} normal block at 0x000001E0A4D46930, 16 bytes long.
 Data: <&#208;p&#212;&#164;&#224;           > D0 70 D4 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E0A4D46B60, 16 bytes long.
 Data: <&#168;p&#212;&#164;&#224;           > A8 70 D4 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E0A4D3FFA0, 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 0x000001E0A4D460C0, 16 bytes long.
 Data: < p&#212;&#164;&#224;           > 80 70 D4 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E0A4D47080, 992 bytes long.
 Data: <&#192;`&#212;&#164;&#224;   &#160;&#255;&#211;&#164;&#224;   > C0 60 D4 A4 E0 01 00 00 A0 FF D3 A4 E0 01 00 00 
{95} normal block at 0x000001E0A4D3FB20, 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 0x000001E0A4D3E050, 16 bytes long.
 Data: <&#224;&#220;&#210;&#164;&#224;           > E0 DC D2 A4 E0 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001E0A4D2DCE0, 40 bytes long.
 Data: <P&#224;&#211;&#164;&#224;    &#251;&#211;&#164;&#224;   > 50 E0 D3 A4 E0 01 00 00 20 FB D3 A4 E0 01 00 00 
{72} normal block at 0x000001E0A4D3E690, 16 bytes long.
 Data: < &#234; &#230;&#247;           > 80 EA 04 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E0A4D3E730, 16 bytes long.
 Data: <@&#233; &#230;&#247;           > 40 E9 04 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E0A4D3E1E0, 16 bytes long.
 Data: <&#248;W &#230;&#247;           > F8 57 01 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E0A4D3DB00, 16 bytes long.
 Data: <&#216;W &#230;&#247;           > D8 57 01 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E0A4D3E2D0, 16 bytes long.
 Data: <P  &#230;&#247;           > 50 04 01 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E0A4D3E640, 16 bytes long.
 Data: <0  &#230;&#247;           > 30 04 01 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E0A4D3E460, 16 bytes long.
 Data: <&#224;  &#230;&#247;           > E0 02 01 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E0A4D3E0A0, 16 bytes long.
 Data: <   &#230;&#247;           > 10 04 01 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E0A4D3E000, 16 bytes long.
 Data: <p  &#230;&#247;           > 70 04 01 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E0A4D3DFB0, 16 bytes long.
 Data: < &#192;&#255;&#229;&#247;           > 18 C0 FF E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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