Task 38611534

Name CDK2_A05_A14_r0_2-QUICO_ATM_OpenFF_CDK2-1-6-RND9443_0
Workunit 31564257
Created 15 Apr 2026, 20:37:38 UTC
Sent 15 Apr 2026, 20:37:56 UTC
Report deadline 20 Apr 2026, 20:37:56 UTC
Received 16 Apr 2026, 15:49:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651994
Run time 5 hours 28 min 37 sec
CPU time 5 hours 28 min 37 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 772.63 MB
Peak swap size 13.16 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:58:37 (16336): wrapper (7.9.26016): starting
11:58:37 (16336): 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
11:58:40 (16336): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:58:40 (16336): 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
17:45:54 (16336): C:/Windows/system32/cmd.exe exited; CPU time 19717.718750
17:45:55 (16336): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 702965689 bytes.
Dumping objects ->
{3835556} normal block at 0x000001D198644D40, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835545} normal block at 0x000001D19A2D15F0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835534} normal block at 0x000001D19A2D1D10, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835523} normal block at 0x000001D19A2D0DB0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835512} normal block at 0x000001D19A2D1290, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835481} normal block at 0x000001D198644800, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835470} normal block at 0x000001D1986AA070, 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) : {3835467} normal block at 0x000001D19863D500, 8 bytes long.
 Data: <  ` &#209;   > 00 00 60 98 D1 01 00 00 
{3834691} normal block at 0x000001D1986A9FA0, 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 0x000001D19863D550, 8 bytes long.
 Data: < &#215;b &#209;   > 10 D7 62 98 D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001D198630C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D1986322B0, 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 0x000001D198645F60, 16 bytes long.
 Data: < fd &#209;           > 18 66 64 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D198645740, 16 bytes long.
 Data: <&#240;ed &#209;           > F0 65 64 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D1986413A0, 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 0x000001D198645A10, 16 bytes long.
 Data: <&#200;ed &#209;           > C8 65 64 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D198645D80, 16 bytes long.
 Data: <&#160;ed &#209;           > A0 65 64 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D198645E70, 16 bytes long.
 Data: <xed &#209;           > 78 65 64 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D198645650, 16 bytes long.
 Data: <Ped &#209;           > 50 65 64 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D198644720, 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 0x000001D198645CE0, 16 bytes long.
 Data: <H c &#209;           > 48 07 63 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D198640F20, 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 0x000001D198645C90, 16 bytes long.
 Data: <  c &#209;           > 20 07 63 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D198645560, 16 bytes long.
 Data: <&#248; c &#209;           > F8 06 63 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D1986460F0, 16 bytes long.
 Data: <&#208; c &#209;           > D0 06 63 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D198645BF0, 16 bytes long.
 Data: <&#168; c &#209;           > A8 06 63 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D198645C40, 16 bytes long.
 Data: <  c &#209;           > 80 06 63 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D198645600, 16 bytes long.
 Data: <X c &#209;           > 58 06 63 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D198640920, 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 0x000001D198645970, 16 bytes long.
 Data: <0 c &#209;           > 30 06 63 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D198630630, 320 bytes long.
 Data: <pYd &#209;    	d &#209;   > 70 59 64 98 D1 01 00 00 20 09 64 98 D1 01 00 00 
{277} normal block at 0x000001D1986460A0, 16 bytes long.
 Data: <0ed &#209;           > 30 65 64 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D198645BA0, 16 bytes long.
 Data: < ed &#209;           > 08 65 64 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D198640E60, 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 0x000001D198645DD0, 16 bytes long.
 Data: <&#224;dd &#209;           > E0 64 64 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D198641460, 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 0x000001D198645EC0, 16 bytes long.
 Data: <(dd &#209;           > 28 64 64 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D198645510, 16 bytes long.
 Data: < dd &#209;           > 00 64 64 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D198645880, 16 bytes long.
 Data: <&#216;cd &#209;           > D8 63 64 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D198646140, 16 bytes long.
 Data: <&#176;cd &#209;           > B0 63 64 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D198645FB0, 16 bytes long.
 Data: < cd &#209;           > 88 63 64 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D198645420, 16 bytes long.
 Data: <`cd &#209;           > 60 63 64 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D198645830, 16 bytes long.
 Data: <0Jd &#209;           > 30 4A 64 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D198644A30, 40 bytes long.
 Data: <0Xd &#209;    Hd &#209;   > 30 58 64 98 D1 01 00 00 00 48 64 98 D1 01 00 00 
{263} normal block at 0x000001D198645380, 16 bytes long.
 Data: <@cd &#209;           > 40 63 64 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D1986457E0, 16 bytes long.
 Data: < cd &#209;           > 18 63 64 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D198640BC0, 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 0x000001D198645B50, 16 bytes long.
 Data: <&#240;bd &#209;           > F0 62 64 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D1986462F0, 992 bytes long.
 Data: <P[d &#209;   &#192; d &#209;   > 50 5B 64 98 D1 01 00 00 C0 0B 64 98 D1 01 00 00 
{95} normal block at 0x000001D1986410A0, 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 0x000001D19863D320, 16 bytes long.
 Data: <P&#238;b &#209;           > 50 EE 62 98 D1 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001D19862EE50, 40 bytes long.
 Data: < &#211;c &#209;   &#160; d &#209;   > 20 D3 63 98 D1 01 00 00 A0 10 64 98 D1 01 00 00 
{72} normal block at 0x000001D19863D9B0, 16 bytes long.
 Data: < &#234;]&#187;&#247;           > 80 EA 5D BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D19863D230, 16 bytes long.
 Data: <@&#233;]&#187;&#247;           > 40 E9 5D BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D19863D1E0, 16 bytes long.
 Data: <&#248;WZ&#187;&#247;           > F8 57 5A BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D19863DBE0, 16 bytes long.
 Data: <&#216;WZ&#187;&#247;           > D8 57 5A BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D19863DC80, 16 bytes long.
 Data: <P Z&#187;&#247;           > 50 04 5A BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D19863D140, 16 bytes long.
 Data: <0 Z&#187;&#247;           > 30 04 5A BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D19863D370, 16 bytes long.
 Data: <&#224; Z&#187;&#247;           > E0 02 5A BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D19863DAA0, 16 bytes long.
 Data: <  Z&#187;&#247;           > 10 04 5A BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D19863DA50, 16 bytes long.
 Data: <p Z&#187;&#247;           > 70 04 5A BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D19863D3C0, 16 bytes long.
 Data: < &#192;X&#187;&#247;           > 18 C0 58 BB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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