Task 38610947

Name CDK2_A09_A01_r0_3-QUICO_ATM_OpenFF_CDK2-1-6-RND5189_1
Workunit 31562217
Created 15 Apr 2026, 14:29:12 UTC
Sent 15 Apr 2026, 14:29:33 UTC
Report deadline 20 Apr 2026, 14:29:33 UTC
Received 16 Apr 2026, 10:42:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619721
Run time 5 hours 10 min 58 sec
CPU time 5 hours 10 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 817.27 MB
Peak swap size 13.17 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:03:01 (28660): wrapper (7.9.26016): starting
07:03:01 (28660): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A01_0.pdb
QB_A09_A01_0.xml
QB_A09_A01.inpcrd
QB_A09_A01_input.yaml
QB_A09_A01.pdb
QB_A09_A01.prmtop
QB_A09_A01_sys.xml
run.bat
run.sh
07:03:04 (28660): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:03:04 (28660): 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:\Boinc\005\slots\4\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:\Boinc\005\slots\4\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
12:38:29 (28660): C:/Windows/system32/cmd.exe exited; CPU time 18658.203125
12:38:29 (28660): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 650292203 bytes.
Dumping objects ->
{3835557} normal block at 0x0000025C533549C0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835546} normal block at 0x0000025C5514FD30, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835535} normal block at 0x0000025C55150810, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835524} normal block at 0x0000025C5514F550, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835513} normal block at 0x0000025C5514F610, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835482} normal block at 0x0000025C53354790, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835471} normal block at 0x0000025C533BA140, 140 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) : {3835468} normal block at 0x0000025C5334DDC0, 8 bytes long.
 Data: <  &#154;S\   > 00 00 9A 53 5C 02 00 00 
{3834691} normal block at 0x0000025C533BA550, 140 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 0x0000025C5334D320, 8 bytes long.
 Data: < &#215;3S\   > 10 D7 33 53 5C 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000025C53341500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025C533422B0, 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 0x0000025C53356050, 16 bytes long.
 Data: < f5S\           > 18 66 35 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025C533553D0, 16 bytes long.
 Data: <&#240;e5S\           > F0 65 35 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025C533512E0, 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 0x0000025C53355600, 16 bytes long.
 Data: <&#200;e5S\           > C8 65 35 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025C53356000, 16 bytes long.
 Data: <&#160;e5S\           > A0 65 35 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025C53355E70, 16 bytes long.
 Data: <xe5S\           > 78 65 35 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025C533555B0, 16 bytes long.
 Data: <Pe5S\           > 50 65 35 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025C533548E0, 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 0x0000025C53355790, 16 bytes long.
 Data: <H 4S\           > 48 07 34 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025C53350CE0, 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 0x0000025C53355F60, 16 bytes long.
 Data: <  4S\           > 20 07 34 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025C53355C90, 16 bytes long.
 Data: <&#248; 4S\           > F8 06 34 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025C53355AB0, 16 bytes long.
 Data: <&#208; 4S\           > D0 06 34 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025C53355F10, 16 bytes long.
 Data: <&#168; 4S\           > A8 06 34 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025C53356280, 16 bytes long.
 Data: <  4S\           > 80 06 34 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025C53355D30, 16 bytes long.
 Data: <X 4S\           > 58 06 34 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025C53350E00, 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 0x0000025C533561E0, 16 bytes long.
 Data: <0 4S\           > 30 06 34 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025C53340630, 320 bytes long.
 Data: <&#224;a5S\     5S\   > E0 61 35 53 5C 02 00 00 00 0E 35 53 5C 02 00 00 
{277} normal block at 0x0000025C53355830, 16 bytes long.
 Data: <0e5S\           > 30 65 35 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025C53355740, 16 bytes long.
 Data: < e5S\           > 08 65 35 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025C53350860, 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 0x0000025C53355510, 16 bytes long.
 Data: <&#224;d5S\           > E0 64 35 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025C53350C80, 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 0x0000025C53355B00, 16 bytes long.
 Data: <(d5S\           > 28 64 35 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025C533556F0, 16 bytes long.
 Data: < d5S\           > 00 64 35 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025C53355B50, 16 bytes long.
 Data: <&#216;c5S\           > D8 63 35 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025C53355380, 16 bytes long.
 Data: <&#176;c5S\           > B0 63 35 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025C53355BF0, 16 bytes long.
 Data: < c5S\           > 88 63 35 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025C53356140, 16 bytes long.
 Data: <`c5S\           > 60 63 35 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025C53355920, 16 bytes long.
 Data: < K5S\           > 80 4B 35 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025C53354B80, 40 bytes long.
 Data: < Y5S\    G5S\   > 20 59 35 53 5C 02 00 00 90 47 35 53 5C 02 00 00 
{263} normal block at 0x0000025C53355970, 16 bytes long.
 Data: <@c5S\           > 40 63 35 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025C53355BA0, 16 bytes long.
 Data: < c5S\           > 18 63 35 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025C53350DA0, 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 0x0000025C53355FB0, 16 bytes long.
 Data: <&#240;b5S\           > F0 62 35 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025C533562F0, 992 bytes long.
 Data: <&#176;_5S\   &#160; 5S\   > B0 5F 35 53 5C 02 00 00 A0 0D 35 53 5C 02 00 00 
{95} normal block at 0x0000025C53351640, 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 0x0000025C5334D280, 16 bytes long.
 Data: <P&#238;3S\           > 50 EE 33 53 5C 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000025C5333EE50, 40 bytes long.
 Data: < &#210;4S\   @ 5S\   > 80 D2 34 53 5C 02 00 00 40 16 35 53 5C 02 00 00 
{72} normal block at 0x0000025C5334DA00, 16 bytes long.
 Data: < &#234;&#226;`&#247;           > 80 EA E2 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025C5334D460, 16 bytes long.
 Data: <@&#233;&#226;`&#247;           > 40 E9 E2 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025C5334DB90, 16 bytes long.
 Data: <&#248;W&#223;`&#247;           > F8 57 DF 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025C5334D0A0, 16 bytes long.
 Data: <&#216;W&#223;`&#247;           > D8 57 DF 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025C5334DAF0, 16 bytes long.
 Data: <P &#223;`&#247;           > 50 04 DF 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025C5334D9B0, 16 bytes long.
 Data: <0 &#223;`&#247;           > 30 04 DF 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025C5334DC30, 16 bytes long.
 Data: <&#224; &#223;`&#247;           > E0 02 DF 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025C5334D410, 16 bytes long.
 Data: <  &#223;`&#247;           > 10 04 DF 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025C5334CFB0, 16 bytes long.
 Data: <p &#223;`&#247;           > 70 04 DF 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025C5334D8C0, 16 bytes long.
 Data: < &#192;&#221;`&#247;           > 18 C0 DD 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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