Task 38630742

Name CDK2_A06_A05_r0_3-QUICO_ATM_OpenFF_CDK2-4-6-RND4855_1
Workunit 31579843
Created 25 Apr 2026, 15:56:46 UTC
Sent 25 Apr 2026, 15:57:00 UTC
Report deadline 30 Apr 2026, 15:57:00 UTC
Received 25 Apr 2026, 21:02:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648000
Run time 5 hours 3 min 24 sec
CPU time 5 hours 3 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,228.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 802.54 MB
Peak swap size 13.17 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
12:02:16 (463076): wrapper (7.9.26016): starting
12:02:16 (463076): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A05_0.pdb
QB_A06_A05_0.xml
QB_A06_A05.inpcrd
QB_A06_A05_input.yaml
QB_A06_A05.pdb
QB_A06_A05.prmtop
QB_A06_A05_sys.xml
run.bat
run.sh
12:02:18 (463076): Library/usr/bin/tar.exe exited; CPU time 0.031250
12:02:18 (463076): 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
17:02:11 (463076): C:/Windows/system32/cmd.exe exited; CPU time 18204.265625
17:02:11 (463076): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 368526027 bytes.
Dumping objects ->
{3835285} normal block at 0x0000015C5B5782D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x0000015C5B578260, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x0000015C5B577E70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835252} normal block at 0x0000015C5B578180, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x0000015C597F3370, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835210} normal block at 0x0000015C5B4ED490, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835197} normal block at 0x0000015C597EE9E0, 8 bytes long.
 Data: <  |Y\   > 00 00 7C 59 5C 01 00 00 
{3833961} normal block at 0x0000015C597EDEF0, 8 bytes long.
 Data: < &#233;&#140;Y\   > 90 E9 8C 59 5C 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000015C597E6810, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000015C597E48E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000015C597F9300, 16 bytes long.
 Data: < &#160; Y\           > 98 A0 7F 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015C597F8F40, 16 bytes long.
 Data: <p&#160; Y\           > 70 A0 7F 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015C597F4C20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000015C597F9120, 16 bytes long.
 Data: <H&#160; Y\           > 48 A0 7F 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015C597F8FE0, 16 bytes long.
 Data: < &#160; Y\           > 20 A0 7F 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015C597F8DB0, 16 bytes long.
 Data: <&#248;&#159; Y\           > F8 9F 7F 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015C597F9170, 16 bytes long.
 Data: <&#208;&#159; Y\           > D0 9F 7F 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015C597F30D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000015C597F98A0, 16 bytes long.
 Data: < "~Y\           > 98 22 7E 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015C597F5040, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000015C597F8F90, 16 bytes long.
 Data: <p"~Y\           > 70 22 7E 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015C597F9080, 16 bytes long.
 Data: <H"~Y\           > 48 22 7E 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015C597F90D0, 16 bytes long.
 Data: < "~Y\           > 20 22 7E 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015C597F9350, 16 bytes long.
 Data: <&#248;!~Y\           > F8 21 7E 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015C597F8EA0, 16 bytes long.
 Data: <&#208;!~Y\           > D0 21 7E 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015C597F9CB0, 16 bytes long.
 Data: <&#168;!~Y\           > A8 21 7E 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015C597F4E00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000015C597F9490, 16 bytes long.
 Data: < !~Y\           > 80 21 7E 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015C597E2180, 320 bytes long.
 Data: < &#148; Y\    N Y\   > 90 94 7F 59 5C 01 00 00 00 4E 7F 59 5C 01 00 00 
{276} normal block at 0x0000015C597F92B0, 16 bytes long.
 Data: <&#176;&#159; Y\           > B0 9F 7F 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015C597F9710, 16 bytes long.
 Data: < &#159; Y\           > 88 9F 7F 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015C597F4FE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000015C597F9800, 16 bytes long.
 Data: <`&#159; Y\           > 60 9F 7F 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015C597F4F80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000015C597F9C60, 16 bytes long.
 Data: <&#168;&#158; Y\           > A8 9E 7F 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015C597F98F0, 16 bytes long.
 Data: < &#158; Y\           > 80 9E 7F 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015C597F8E00, 16 bytes long.
 Data: <X&#158; Y\           > 58 9E 7F 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015C597F91C0, 16 bytes long.
 Data: <0&#158; Y\           > 30 9E 7F 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015C597F9C10, 16 bytes long.
 Data: < &#158; Y\           > 08 9E 7F 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015C597F9BC0, 16 bytes long.
 Data: <&#224;  Y\           > E0 9D 7F 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015C597F9670, 16 bytes long.
 Data: <&#192;4 Y\           > C0 34 7F 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015C597F34C0, 40 bytes long.
 Data: <p&#150; Y\    &#212;N[\   > 70 96 7F 59 5C 01 00 00 90 D4 4E 5B 5C 01 00 00 
{262} normal block at 0x0000015C597F9AD0, 16 bytes long.
 Data: <&#192;  Y\           > C0 9D 7F 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015C597F9620, 16 bytes long.
 Data: <   Y\           > 98 9D 7F 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015C597F48C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000015C597F9A80, 16 bytes long.
 Data: <p  Y\           > 70 9D 7F 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015C597F9D70, 992 bytes long.
 Data: < &#154; Y\   &#192;H Y\   > 80 9A 7F 59 5C 01 00 00 C0 48 7F 59 5C 01 00 00 
{94} normal block at 0x0000015C597F4F20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000015C597EDD10, 16 bytes long.
 Data: <P4 Y\           > 50 34 7F 59 5C 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000015C597F3450, 40 bytes long.
 Data: < &#221;~Y\    O Y\   > 10 DD 7E 59 5C 01 00 00 20 4F 7F 59 5C 01 00 00 
{71} normal block at 0x0000015C597EDF40, 16 bytes long.
 Data: < &#234;&#138; &#247;           > 80 EA 8A 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000015C597EE6C0, 16 bytes long.
 Data: <@&#233;&#138; &#247;           > 40 E9 8A 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000015C597EE5D0, 16 bytes long.
 Data: <&#248;W&#135; &#247;           > F8 57 87 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015C597EE580, 16 bytes long.
 Data: <&#216;W&#135; &#247;           > D8 57 87 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015C597EE350, 16 bytes long.
 Data: <P &#135; &#247;           > 50 04 87 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015C597EE3A0, 16 bytes long.
 Data: <0 &#135; &#247;           > 30 04 87 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015C597EDCC0, 16 bytes long.
 Data: <&#224; &#135; &#247;           > E0 02 87 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015C597EE260, 16 bytes long.
 Data: <  &#135; &#247;           > 10 04 87 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015C597EE170, 16 bytes long.
 Data: <p &#135; &#247;           > 70 04 87 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015C597EE3F0, 16 bytes long.
 Data: < &#192;&#133; &#247;           > 18 C0 85 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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