Task 38645101

Name cdk8_A06_A26_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-4-6-RND2753_1
Workunit 31589849
Created 12 May 2026, 18:39:22 UTC
Sent 12 May 2026, 18:39:27 UTC
Report deadline 17 May 2026, 18:39:27 UTC
Received 13 May 2026, 16:47:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609629
Run time 18 hours 6 min 53 sec
CPU time 18 hours 6 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,533.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 982.47 MB
Peak swap size 19.10 GB
Peak disk usage 3.36 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
02:05:39 (20156): wrapper (7.9.26016): starting
02:05:39 (20156): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A26_0.pdb
QB_A06_A26_0.xml
QB_A06_A26.inpcrd
QB_A06_A26_input.yaml
QB_A06_A26.pdb
QB_A06_A26.prmtop
QB_A06_A26_sys.xml
run.bat
run.sh
02:05:43 (20156): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:05:43 (20156): 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
19:46:32 (20156): C:/Windows/system32/cmd.exe exited; CPU time 65213.765625
19:46:32 (20156): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 1269093715 bytes.
Dumping objects ->
{3835303} normal block at 0x000002C550A87070, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835292} normal block at 0x000002C550A86820, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x000002C550A87150, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835270} normal block at 0x000002C550A86D60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x000002C550A86C80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835228} normal block at 0x000002C55281C3B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000002C55277A950, 180 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) : {3835214} normal block at 0x000002C550A59110, 8 bytes long.
 Data: <  &#161;P&#197;   > 00 00 A1 50 C5 02 00 00 
{3834571} normal block at 0x000002C55277A860, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000002C550A58FD0, 8 bytes long.
 Data: <&#128;&#180;wR&#197;   > 80 B4 77 52 C5 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002C550A62180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C550A45B10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000002C550A63E90, 16 bytes long.
 Data: <&#184;C&#166;P&#197;           > B8 43 A6 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C550A636C0, 16 bytes long.
 Data: <&#144;C&#166;P&#197;           > 90 43 A6 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C550A5F480, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000002C550A63AD0, 16 bytes long.
 Data: <hC&#166;P&#197;           > 68 43 A6 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C550A63670, 16 bytes long.
 Data: <@C&#166;P&#197;           > 40 43 A6 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C550A63530, 16 bytes long.
 Data: < C&#166;P&#197;           > 18 43 A6 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C550A63260, 16 bytes long.
 Data: <&#240;B&#166;P&#197;           > F0 42 A6 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C550A5D9A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000002C550A63E40, 16 bytes long.
 Data: <8&#197;&#164;P&#197;           > 38 C5 A4 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C550A5F300, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000002C550A63DA0, 16 bytes long.
 Data: < &#197;&#164;P&#197;           > 10 C5 A4 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C550A63A80, 16 bytes long.
 Data: <&#232;&#196;&#164;P&#197;           > E8 C4 A4 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C550A638F0, 16 bytes long.
 Data: <&#192;&#196;&#164;P&#197;           > C0 C4 A4 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C550A637B0, 16 bytes long.
 Data: < &#196;&#164;P&#197;           > 98 C4 A4 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C550A63A30, 16 bytes long.
 Data: <p&#196;&#164;P&#197;           > 70 C4 A4 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C550A63580, 16 bytes long.
 Data: <H&#196;&#164;P&#197;           > 48 C4 A4 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C550A5F240, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000002C550A63EE0, 16 bytes long.
 Data: < &#196;&#164;P&#197;           > 20 C4 A4 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C550A4C420, 320 bytes long.
 Data: <&#224;>&#166;P&#197;   @&#242;&#165;P&#197;   > E0 3E A6 50 C5 02 00 00 40 F2 A5 50 C5 02 00 00 
{269} normal block at 0x000002C550A63620, 16 bytes long.
 Data: <&#208;B&#166;P&#197;           > D0 42 A6 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C550A63990, 16 bytes long.
 Data: <&#168;B&#166;P&#197;           > A8 42 A6 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C550A5F1E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000002C550A638A0, 16 bytes long.
 Data: <&#128;B&#166;P&#197;           > 80 42 A6 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C550A5F2A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000002C550A63120, 16 bytes long.
 Data: <&#200;A&#166;P&#197;           > C8 41 A6 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C550A639E0, 16 bytes long.
 Data: <&#160;A&#166;P&#197;           > A0 41 A6 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C550A63C60, 16 bytes long.
 Data: <xA&#166;P&#197;           > 78 41 A6 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C550A63760, 16 bytes long.
 Data: <PA&#166;P&#197;           > 50 41 A6 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002C550A63C10, 16 bytes long.
 Data: <(A&#166;P&#197;           > 28 41 A6 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C550A633A0, 16 bytes long.
 Data: < A&#166;P&#197;           > 00 41 A6 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002C550A63DF0, 16 bytes long.
 Data: <0&#217;&#165;P&#197;           > 30 D9 A5 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002C550A5D930, 40 bytes long.
 Data: <&#240;=&#166;P&#197;   &#176;&#195;&#129;R&#197;   > F0 3D A6 50 C5 02 00 00 B0 C3 81 52 C5 02 00 00 
{255} normal block at 0x000002C550A63850, 16 bytes long.
 Data: <&#224;@&#166;P&#197;           > E0 40 A6 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002C550A63F30, 16 bytes long.
 Data: <&#184;@&#166;P&#197;           > B8 40 A6 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002C550A5F540, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000002C550A63BC0, 16 bytes long.
 Data: <&#144;@&#166;P&#197;           > 90 40 A6 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002C550A64090, 992 bytes long.
 Data: <&#192;;&#166;P&#197;   @&#245;&#165;P&#197;   > C0 3B A6 50 C5 02 00 00 40 F5 A5 50 C5 02 00 00 
{87} normal block at 0x000002C550A5ED00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000002C550A58F30, 16 bytes long.
 Data: <&#240;&#211;&#165;P&#197;           > F0 D3 A5 50 C5 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002C550A5D3F0, 40 bytes long.
 Data: <0&#143;&#165;P&#197;    &#237;&#165;P&#197;   > 30 8F A5 50 C5 02 00 00 00 ED A5 50 C5 02 00 00 
{64} normal block at 0x000002C550A58760, 16 bytes long.
 Data: <&#128;&#234;\"&#246;           > 80 EA 5C 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C550A58E90, 16 bytes long.
 Data: <@&#233;\"&#246;           > 40 E9 5C 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C550A589E0, 16 bytes long.
 Data: <&#248;WY"&#246;           > F8 57 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002C550A58580, 16 bytes long.
 Data: <&#216;WY"&#246;           > D8 57 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002C550A585D0, 16 bytes long.
 Data: <P Y"&#246;           > 50 04 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002C550A58E40, 16 bytes long.
 Data: <0 Y"&#246;           > 30 04 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002C550A58F80, 16 bytes long.
 Data: <&#224; Y"&#246;           > E0 02 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002C550A58B20, 16 bytes long.
 Data: <  Y"&#246;           > 10 04 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002C550A586C0, 16 bytes long.
 Data: <p Y"&#246;           > 70 04 59 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002C550A58670, 16 bytes long.
 Data: < &#192;W"&#246;           > 18 C0 57 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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