Task 38612734

Name CDK2_A09_A01_r0_5-QUICO_ATM_OpenFF_CDK2-5-6-RND5317_0
Workunit 31565310
Created 16 Apr 2026, 10:59:36 UTC
Sent 16 Apr 2026, 10:59:47 UTC
Report deadline 21 Apr 2026, 10:59:47 UTC
Received 17 Apr 2026, 4:40:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651977
Run time 4 hours 55 min 15 sec
CPU time 4 hours 21 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 807.65 MB
Peak swap size 13.30 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:44:00 (10696): wrapper (7.9.26016): starting
01:44:00 (10696): 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
01:44:02 (10696): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:44:02 (10696): 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\004\slots\2\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\004\slots\2\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
06:40:16 (10696): C:/Windows/system32/cmd.exe exited; CPU time 15680.125000
06:40:16 (10696): 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: 539891771 bytes.
Dumping objects ->
{3835245} normal block at 0x000001A371DD64A0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835234} normal block at 0x000001A373C40930, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835223} normal block at 0x000001A373C406F0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835212} normal block at 0x000001A373C41770, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835201} normal block at 0x000001A373C40690, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835170} normal block at 0x000001A371DD6430, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835159} normal block at 0x000001A371E1D950, 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) : {3835156} normal block at 0x000001A371DCD9A0, 8 bytes long.
 Data: <  @r&#163;   > 00 00 40 72 A3 01 00 00 
{3834543} normal block at 0x000001A371E1EB30, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000001A371DCD220, 8 bytes long.
 Data: < &#213;&#219;q&#163;   > 00 D5 DB 71 A3 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001A371DC0DF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A371DC1C20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000001A371DD4B90, 16 bytes long.
 Data: < ^&#221;q&#163;           > 18 5E DD 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A371DD4A50, 16 bytes long.
 Data: <&#240;]&#221;q&#163;           > F0 5D DD 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A371DD0F90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000001A371DD54F0, 16 bytes long.
 Data: <&#200;]&#221;q&#163;           > C8 5D DD 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A371DD4AF0, 16 bytes long.
 Data: <&#160;]&#221;q&#163;           > A0 5D DD 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A371DD4E10, 16 bytes long.
 Data: <x]&#221;q&#163;           > 78 5D DD 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A371DD4CD0, 16 bytes long.
 Data: <P]&#221;q&#163;           > 50 5D DD 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A371DD5FD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000001A371DD4730, 16 bytes long.
 Data: <8 &#220;q&#163;           > 38 05 DC 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A371DD0C30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000001A371DD5450, 16 bytes long.
 Data: <  &#220;q&#163;           > 10 05 DC 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A371DD4FF0, 16 bytes long.
 Data: <&#232; &#220;q&#163;           > E8 04 DC 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A371DD53B0, 16 bytes long.
 Data: <&#192; &#220;q&#163;           > C0 04 DC 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A371DD49B0, 16 bytes long.
 Data: <  &#220;q&#163;           > 98 04 DC 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A371DD5680, 16 bytes long.
 Data: <p &#220;q&#163;           > 70 04 DC 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A371DD4A00, 16 bytes long.
 Data: <H &#220;q&#163;           > 48 04 DC 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A371DD0990, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000001A371DD4870, 16 bytes long.
 Data: <  &#220;q&#163;           > 20 04 DC 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A371DC0420, 320 bytes long.
 Data: <pH&#221;q&#163;    	&#221;q&#163;   > 70 48 DD 71 A3 01 00 00 90 09 DD 71 A3 01 00 00 
{266} normal block at 0x000001A371DD55E0, 16 bytes long.
 Data: <0]&#221;q&#163;           > 30 5D DD 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A371DD4820, 16 bytes long.
 Data: < ]&#221;q&#163;           > 08 5D DD 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A371DD1110, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000001A371DD5400, 16 bytes long.
 Data: <&#224;\&#221;q&#163;           > E0 5C DD 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A371DD1230, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000001A371DD4D70, 16 bytes long.
 Data: <(\&#221;q&#163;           > 28 5C DD 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A371DD4AA0, 16 bytes long.
 Data: < \&#221;q&#163;           > 00 5C DD 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A371DD4910, 16 bytes long.
 Data: <&#216;[&#221;q&#163;           > D8 5B DD 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A371DD48C0, 16 bytes long.
 Data: <&#176;[&#221;q&#163;           > B0 5B DD 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A371DD47D0, 16 bytes long.
 Data: < [&#221;q&#163;           > 88 5B DD 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A371DD5360, 16 bytes long.
 Data: <`[&#221;q&#163;           > 60 5B DD 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A371DD54A0, 16 bytes long.
 Data: < &#226;&#219;q&#163;           > 80 E2 DB 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001A371DBE280, 40 bytes long.
 Data: <&#160;T&#221;q&#163;   0d&#221;q&#163;   > A0 54 DD 71 A3 01 00 00 30 64 DD 71 A3 01 00 00 
{252} normal block at 0x000001A371DD5540, 16 bytes long.
 Data: <@[&#221;q&#163;           > 40 5B DD 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001A371DD4B40, 16 bytes long.
 Data: < [&#221;q&#163;           > 18 5B DD 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001A371DD0A50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000001A371DD4780, 16 bytes long.
 Data: <&#240;Z&#221;q&#163;           > F0 5A DD 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001A371DD5AF0, 992 bytes long.
 Data: < G&#221;q&#163;   P &#221;q&#163;   > 80 47 DD 71 A3 01 00 00 50 0A DD 71 A3 01 00 00 
{84} normal block at 0x000001A371DD0C90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000001A371DCD450, 16 bytes long.
 Data: <0&#218;&#219;q&#163;           > 30 DA DB 71 A3 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001A371DBDA30, 40 bytes long.
 Data: <P&#212;&#220;q&#163;     &#221;q&#163;   > 50 D4 DC 71 A3 01 00 00 90 0C DD 71 A3 01 00 00 
{61} normal block at 0x000001A371DCDD10, 16 bytes long.
 Data: < &#234;&#164;&#209;&#247;           > 80 EA A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A371DCD7C0, 16 bytes long.
 Data: <@&#233;&#164;&#209;&#247;           > 40 E9 A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A371DCD8B0, 16 bytes long.
 Data: <&#248;W&#161;&#209;&#247;           > F8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A371DCCE10, 16 bytes long.
 Data: <&#216;W&#161;&#209;&#247;           > D8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001A371DCD720, 16 bytes long.
 Data: <P &#161;&#209;&#247;           > 50 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001A371DCD540, 16 bytes long.
 Data: <0 &#161;&#209;&#247;           > 30 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001A371DCD360, 16 bytes long.
 Data: <&#224; &#161;&#209;&#247;           > E0 02 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001A371DCD0E0, 16 bytes long.
 Data: <  &#161;&#209;&#247;           > 10 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001A371DCD400, 16 bytes long.
 Data: <p &#161;&#209;&#247;           > 70 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001A371DCD860, 16 bytes long.
 Data: < &#192;&#159;&#209;&#247;           > 18 C0 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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