Task 38644943

Name cdk8_A22_A11_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-5-6-RND5782_0
Workunit 31590146
Created 10 May 2026, 20:14:13 UTC
Sent 10 May 2026, 20:14:18 UTC
Report deadline 15 May 2026, 20:14:18 UTC
Received 13 May 2026, 1:20:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647027
Run time 22 hours 43 min 10 sec
CPU time 22 hours 43 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,814.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 894.13 MB
Peak swap size 13.26 GB
Peak disk usage 4.20 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:53:26 (15260): wrapper (7.9.26016): starting
04:53:26 (15260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A11_0.pdb
QB_A22_A11_0.xml
QB_A22_A11.inpcrd
QB_A22_A11_input.yaml
QB_A22_A11.pdb
QB_A22_A11.prmtop
QB_A22_A11_sys.xml
run.bat
run.sh
04:53:29 (15260): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:53:29 (15260): 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\10\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\10\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
03:18:24 (15260): C:/Windows/system32/cmd.exe exited; CPU time 81790.562500
03:18:24 (15260): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 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: 901979691 bytes.
Dumping objects ->
{3835249} normal block at 0x000001EA3F6D0ED0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000001EA3F6D0AE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000001EA3F6D0A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835216} normal block at 0x000001EA3F6D1640, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000001EA3F6D1100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835174} normal block at 0x000001EA3F77B7A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x000001EA3F868BF0, 120 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) : {3835160} normal block at 0x000001EA3DB46800, 8 bytes long.
 Data: <  &#171;=&#234;   > 00 00 AB 3D EA 01 00 00 
{3834551} normal block at 0x000001EA3F8682F0, 120 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001EA3DB46F30, 8 bytes long.
 Data: <&#208;&#170;&#179;=&#234;   > D0 AA B3 3D EA 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001EA3DB51250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EA3DB52190, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001EA3DB53140, 16 bytes long.
 Data: <(;&#181;=&#234;           > 28 3B B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EA3DB53050, 16 bytes long.
 Data: < ;&#181;=&#234;           > 00 3B B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EA3DB4CB20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001EA3DB52920, 16 bytes long.
 Data: <&#216;:&#181;=&#234;           > D8 3A B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EA3DB52BA0, 16 bytes long.
 Data: <&#176;:&#181;=&#234;           > B0 3A B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EA3DB52B50, 16 bytes long.
 Data: < :&#181;=&#234;           > 88 3A B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EA3DB52600, 16 bytes long.
 Data: <`:&#181;=&#234;           > 60 3A B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EA3DB4B3B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001EA3DB53190, 16 bytes long.
 Data: <(!&#181;=&#234;           > 28 21 B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EA3DB4CE20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001EA3DB52D80, 16 bytes long.
 Data: < !&#181;=&#234;           > 00 21 B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EA3DB52B00, 16 bytes long.
 Data: <&#216; &#181;=&#234;           > D8 20 B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EA3DB52380, 16 bytes long.
 Data: <&#176; &#181;=&#234;           > B0 20 B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EA3DB528D0, 16 bytes long.
 Data: <  &#181;=&#234;           > 88 20 B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EA3DB52330, 16 bytes long.
 Data: <` &#181;=&#234;           > 60 20 B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EA3DB52E20, 16 bytes long.
 Data: <8 &#181;=&#234;           > 38 20 B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EA3DB4CC40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001EA3DB53000, 16 bytes long.
 Data: <  &#181;=&#234;           > 10 20 B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EA3DB52010, 320 bytes long.
 Data: < 0&#181;=&#234;   @&#204;&#180;=&#234;   > 00 30 B5 3D EA 01 00 00 40 CC B4 3D EA 01 00 00 
{270} normal block at 0x000001EA3DB52FB0, 16 bytes long.
 Data: <@:&#181;=&#234;           > 40 3A B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EA3DB530F0, 16 bytes long.
 Data: < :&#181;=&#234;           > 18 3A B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EA3DB4D180, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001EA3DB525B0, 16 bytes long.
 Data: <&#240;9&#181;=&#234;           > F0 39 B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EA3DB4C880, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001EA3DB52F10, 16 bytes long.
 Data: <89&#181;=&#234;           > 38 39 B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EA3DB52F60, 16 bytes long.
 Data: < 9&#181;=&#234;           > 10 39 B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EA3DB52D30, 16 bytes long.
 Data: <&#232;8&#181;=&#234;           > E8 38 B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EA3DB52290, 16 bytes long.
 Data: <&#192;8&#181;=&#234;           > C0 38 B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EA3DB52AB0, 16 bytes long.
 Data: < 8&#181;=&#234;           > 98 38 B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EA3DB52EC0, 16 bytes long.
 Data: <p8&#181;=&#234;           > 70 38 B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EA3DB523D0, 16 bytes long.
 Data: < &#180;&#180;=&#234;           > 20 B4 B4 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EA3DB4B420, 40 bytes long.
 Data: <&#208;#&#181;=&#234;   &#160;&#183;w?&#234;   > D0 23 B5 3D EA 01 00 00 A0 B7 77 3F EA 01 00 00 
{256} normal block at 0x000001EA3DB52A60, 16 bytes long.
 Data: <P8&#181;=&#234;           > 50 38 B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EA3DB52880, 16 bytes long.
 Data: <(8&#181;=&#234;           > 28 38 B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001EA3DB4D5A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001EA3DB52740, 16 bytes long.
 Data: < 8&#181;=&#234;           > 00 38 B5 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001EA3DB53800, 992 bytes long.
 Data: <@'&#181;=&#234;   &#160;&#213;&#180;=&#234;   > 40 27 B5 3D EA 01 00 00 A0 D5 B4 3D EA 01 00 00 
{88} normal block at 0x000001EA3DB4C9A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001EA3DB47390, 16 bytes long.
 Data: < &#180;&#180;=&#234;           > 90 B4 B4 3D EA 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001EA3DB4B490, 40 bytes long.
 Data: < s&#180;=&#234;   &#160;&#201;&#180;=&#234;   > 90 73 B4 3D EA 01 00 00 A0 C9 B4 3D EA 01 00 00 
{65} normal block at 0x000001EA3DB471B0, 16 bytes long.
 Data: < &#234;&#202;&#145;&#247;           > 80 EA CA 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EA3DB470C0, 16 bytes long.
 Data: <@&#233;&#202;&#145;&#247;           > 40 E9 CA 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EA3DB46A80, 16 bytes long.
 Data: <&#248;W&#199;&#145;&#247;           > F8 57 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EA3DB46C60, 16 bytes long.
 Data: <&#216;W&#199;&#145;&#247;           > D8 57 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EA3DB47340, 16 bytes long.
 Data: <P &#199;&#145;&#247;           > 50 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EA3DB46B20, 16 bytes long.
 Data: <0 &#199;&#145;&#247;           > 30 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EA3DB46AD0, 16 bytes long.
 Data: <&#224; &#199;&#145;&#247;           > E0 02 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EA3DB47520, 16 bytes long.
 Data: <  &#199;&#145;&#247;           > 10 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001EA3DB474D0, 16 bytes long.
 Data: <p &#199;&#145;&#247;           > 70 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001EA3DB46C10, 16 bytes long.
 Data: < &#192;&#197;&#145;&#247;           > 18 C0 C5 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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