Task 38613262

Name CDK2_A09_A10_r0_3-QUICO_ATM_OpenFF_CDK2-3-6-RND6550_1
Workunit 31565493
Created 16 Apr 2026, 17:57:47 UTC
Sent 16 Apr 2026, 17:57:56 UTC
Report deadline 21 Apr 2026, 17:57:56 UTC
Received 17 Apr 2026, 13:11:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 525469
Run time 7 hours 56 min 49 sec
CPU time 7 hours 56 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,882.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 768.90 MB
Peak swap size 6.90 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:23:41 (3576): wrapper (7.9.26016): starting
22:23:41 (3576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A10_0.pdb
QB_A09_A10_0.xml
QB_A09_A10.inpcrd
QB_A09_A10_input.yaml
QB_A09_A10.pdb
QB_A09_A10.prmtop
QB_A09_A10_sys.xml
run.bat
run.sh
22:23:43 (3576): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:23:43 (3576): 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
06:10:48 (3576): C:/Windows/system32/cmd.exe exited; CPU time 28609.859375
06:10:48 (3576): 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: 529810925 bytes.
Dumping objects ->
{3835452} normal block at 0x0000029A8D8853B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x0000029A8D885340, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835430} normal block at 0x0000029A8D8851F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835419} normal block at 0x0000029A8D885260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x0000029A8D885570, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835377} normal block at 0x0000029A8F5F47F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835366} normal block at 0x0000029A8F60EDF0, 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) : {3835363} normal block at 0x0000029A8D87E1E0, 8 bytes long.
 Data: <  &#217; &#154;   > 00 00 D9 8D 9A 02 00 00 
{3834643} normal block at 0x0000029A8F60F580, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000029A8D87D9C0, 8 bytes long.
 Data: <&#176;He &#154;   > B0 48 65 8F 9A 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000029A8D871360, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029A8D871FC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000029A8D885FD0, 16 bytes long.
 Data: < o  &#154;           > 98 6F 88 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029A8D886980, 16 bytes long.
 Data: <po  &#154;           > 70 6F 88 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029A8D87FCA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000029A8D886A70, 16 bytes long.
 Data: <Ho  &#154;           > 48 6F 88 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029A8D886750, 16 bytes long.
 Data: < o  &#154;           > 20 6F 88 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029A8D886430, 16 bytes long.
 Data: <&#248;n  &#154;           > F8 6E 88 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029A8D8868E0, 16 bytes long.
 Data: <&#208;n  &#154;           > D0 6E 88 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029A8D885490, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000029A8D885D50, 16 bytes long.
 Data: <h	&#135; &#154;           > 68 09 87 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029A8D87F940, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000029A8D8862A0, 16 bytes long.
 Data: <@	&#135; &#154;           > 40 09 87 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029A8D886660, 16 bytes long.
 Data: < 	&#135; &#154;           > 18 09 87 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029A8D8862F0, 16 bytes long.
 Data: <&#240; &#135; &#154;           > F0 08 87 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029A8D8867F0, 16 bytes long.
 Data: <&#200; &#135; &#154;           > C8 08 87 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029A8D886610, 16 bytes long.
 Data: <&#160; &#135; &#154;           > A0 08 87 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029A8D885D00, 16 bytes long.
 Data: <x &#135; &#154;           > 78 08 87 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029A8D87F8E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000029A8D8860C0, 16 bytes long.
 Data: <P &#135; &#154;           > 50 08 87 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029A8D870850, 320 bytes long.
 Data: <&#192;`  &#154;   &#224;&#248;&#135; &#154;   > C0 60 88 8D 9A 02 00 00 E0 F8 87 8D 9A 02 00 00 
{271} normal block at 0x0000029A8D885DF0, 16 bytes long.
 Data: <&#176;n  &#154;           > B0 6E 88 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029A8D885CB0, 16 bytes long.
 Data: < n  &#154;           > 88 6E 88 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029A8D87FE20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000029A8D885EE0, 16 bytes long.
 Data: <`n  &#154;           > 60 6E 88 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029A8D880300, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000029A8D886520, 16 bytes long.
 Data: <&#168;m  &#154;           > A8 6D 88 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029A8D8863E0, 16 bytes long.
 Data: < m  &#154;           > 80 6D 88 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029A8D886070, 16 bytes long.
 Data: <Xm  &#154;           > 58 6D 88 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029A8D886A20, 16 bytes long.
 Data: <0m  &#154;           > 30 6D 88 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029A8D885DA0, 16 bytes long.
 Data: < m  &#154;           > 08 6D 88 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029A8D886570, 16 bytes long.
 Data: <&#224;l  &#154;           > E0 6C 88 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029A8D886C00, 16 bytes long.
 Data: <&#192;V  &#154;           > C0 56 88 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029A8D8856C0, 40 bytes long.
 Data: < l  &#154;   &#240;G_ &#154;   > 00 6C 88 8D 9A 02 00 00 F0 47 5F 8F 9A 02 00 00 
{257} normal block at 0x0000029A8D886BB0, 16 bytes long.
 Data: <&#192;l  &#154;           > C0 6C 88 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029A8D886020, 16 bytes long.
 Data: < l  &#154;           > 98 6C 88 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000029A8D87FD60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000029A8D886200, 16 bytes long.
 Data: <pl  &#154;           > 70 6C 88 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000029A8D886C70, 992 bytes long.
 Data: < b  &#154;   `&#253;&#135; &#154;   > 00 62 88 8D 9A 02 00 00 60 FD 87 8D 9A 02 00 00 
{89} normal block at 0x0000029A8D87F880, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000029A8D87D790, 16 bytes long.
 Data: <0&#200;&#134; &#154;           > 30 C8 86 8D 9A 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000029A8D86C830, 40 bytes long.
 Data: < &#215;&#135; &#154;    &#248;&#135; &#154;   > 90 D7 87 8D 9A 02 00 00 80 F8 87 8D 9A 02 00 00 
{66} normal block at 0x0000029A8D87E140, 16 bytes long.
 Data: < &#234;]g&#247;           > 80 EA 5D 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029A8D87D650, 16 bytes long.
 Data: <@&#233;]g&#247;           > 40 E9 5D 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029A8D87D970, 16 bytes long.
 Data: <&#248;WZg&#247;           > F8 57 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029A8D87D8D0, 16 bytes long.
 Data: <&#216;WZg&#247;           > D8 57 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029A8D87DFB0, 16 bytes long.
 Data: <P Zg&#247;           > 50 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029A8D87E0F0, 16 bytes long.
 Data: <0 Zg&#247;           > 30 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029A8D87DC90, 16 bytes long.
 Data: <&#224; Zg&#247;           > E0 02 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029A8D87DA10, 16 bytes long.
 Data: <  Zg&#247;           > 10 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029A8D87D510, 16 bytes long.
 Data: <p Zg&#247;           > 70 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000029A8D87DC40, 16 bytes long.
 Data: < &#192;Xg&#247;           > 18 C0 58 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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