Task 38627303

Name cdk8_A16_A15_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND8774_0
Workunit 31577303
Created 24 Apr 2026, 11:42:14 UTC
Sent 24 Apr 2026, 12:09:26 UTC
Report deadline 29 Apr 2026, 12:09:26 UTC
Received 24 Apr 2026, 16:00:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651352
Run time 3 hours 50 min 3 sec
CPU time 3 hours 35 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 86,025.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 899.60 MB
Peak swap size 13.49 GB
Peak disk usage 3.17 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:11:00 (24148): wrapper (7.9.26016): starting
14:11:00 (24148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A15_0.pdb
QB_A16_A15_0.xml
QB_A16_A15.inpcrd
QB_A16_A15_input.yaml
QB_A16_A15.pdb
QB_A16_A15.prmtop
QB_A16_A15_sys.xml
run.bat
run.sh
14:11:01 (24148): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:11:01 (24148): 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
18:00:19 (24148): C:/Windows/system32/cmd.exe exited; CPU time 12937.328125
18:00:19 (24148): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 198553311 bytes.
Dumping objects ->
{3835220} normal block at 0x000001DCFAA9AF00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001DCFAA9A480, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x000001DCFAA9B050, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835187} normal block at 0x000001DCFAA9A870, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x000001DCFAA9AE90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835145} normal block at 0x000001DCFC7163B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835134} normal block at 0x000001DCFC7309F0, 102 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) : {3835131} normal block at 0x000001DCFAA6D740, 8 bytes long.
 Data: <  &#227;&#250;&#220;   > 00 00 E3 FA DC 01 00 00 
{3834533} normal block at 0x000001DCFC730260, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001DCFAA6D510, 8 bytes long.
 Data: <&#240;sw&#252;&#220;   > F0 73 77 FC DC 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001DCFAA61F80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DCFAA5FE70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001DCFAA77390, 16 bytes long.
 Data: <&#184;&#130;&#167;&#250;&#220;           > B8 82 A7 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DCFAA771B0, 16 bytes long.
 Data: < &#130;&#167;&#250;&#220;           > 90 82 A7 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DCFAA71490, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001DCFAA77E30, 16 bytes long.
 Data: <h&#130;&#167;&#250;&#220;           > 68 82 A7 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DCFAA77F20, 16 bytes long.
 Data: <@&#130;&#167;&#250;&#220;           > 40 82 A7 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DCFAA77840, 16 bytes long.
 Data: < &#130;&#167;&#250;&#220;           > 18 82 A7 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DCFAA77D40, 16 bytes long.
 Data: <&#240; &#167;&#250;&#220;           > F0 81 A7 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DCFAA75CC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001DCFAA775C0, 16 bytes long.
 Data: <X &#166;&#250;&#220;           > 58 02 A6 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DCFAA708F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001DCFAA77340, 16 bytes long.
 Data: <0 &#166;&#250;&#220;           > 30 02 A6 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DCFAA77610, 16 bytes long.
 Data: <  &#166;&#250;&#220;           > 08 02 A6 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DCFAA77570, 16 bytes long.
 Data: <&#224; &#166;&#250;&#220;           > E0 01 A6 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DCFAA774D0, 16 bytes long.
 Data: <&#184; &#166;&#250;&#220;           > B8 01 A6 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DCFAA778E0, 16 bytes long.
 Data: <  &#166;&#250;&#220;           > 90 01 A6 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DCFAA77AC0, 16 bytes long.
 Data: <h &#166;&#250;&#220;           > 68 01 A6 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DCFAA71730, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001DCFAA773E0, 16 bytes long.
 Data: <@ &#166;&#250;&#220;           > 40 01 A6 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DCFAA60140, 320 bytes long.
 Data: <&#224;s&#167;&#250;&#220;   0 &#167;&#250;&#220;   > E0 73 A7 FA DC 01 00 00 30 17 A7 FA DC 01 00 00 
{273} normal block at 0x000001DCFAA777A0, 16 bytes long.
 Data: <&#208; &#167;&#250;&#220;           > D0 81 A7 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DCFAA77A70, 16 bytes long.
 Data: <&#168; &#167;&#250;&#220;           > A8 81 A7 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DCFAA71190, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001DCFAA77160, 16 bytes long.
 Data: <  &#167;&#250;&#220;           > 80 81 A7 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DCFAA71370, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001DCFAA77430, 16 bytes long.
 Data: <&#200; &#167;&#250;&#220;           > C8 80 A7 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DCFAA77DE0, 16 bytes long.
 Data: <&#160; &#167;&#250;&#220;           > A0 80 A7 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DCFAA77CF0, 16 bytes long.
 Data: <x &#167;&#250;&#220;           > 78 80 A7 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DCFAA77D90, 16 bytes long.
 Data: <P &#167;&#250;&#220;           > 50 80 A7 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DCFAA76FD0, 16 bytes long.
 Data: <( &#167;&#250;&#220;           > 28 80 A7 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DCFAA77B10, 16 bytes long.
 Data: <  &#167;&#250;&#220;           > 00 80 A7 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DCFAA77CA0, 16 bytes long.
 Data: <&#224;[&#167;&#250;&#220;           > E0 5B A7 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DCFAA75BE0, 40 bytes long.
 Data: <&#160;|&#167;&#250;&#220;   &#176;cq&#252;&#220;   > A0 7C A7 FA DC 01 00 00 B0 63 71 FC DC 01 00 00 
{259} normal block at 0x000001DCFAA772F0, 16 bytes long.
 Data: <&#224; &#167;&#250;&#220;           > E0 7F A7 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DCFAA772A0, 16 bytes long.
 Data: <&#184; &#167;&#250;&#220;           > B8 7F A7 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DCFAA70DD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001DCFAA77C50, 16 bytes long.
 Data: <  &#167;&#250;&#220;           > 90 7F A7 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DCFAA77F90, 992 bytes long.
 Data: <P|&#167;&#250;&#220;   &#208; &#167;&#250;&#220;   > 50 7C A7 FA DC 01 00 00 D0 0D A7 FA DC 01 00 00 
{91} normal block at 0x000001DCFAA70CB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001DCFAA6D9C0, 16 bytes long.
 Data: <&#160;]&#167;&#250;&#220;           > A0 5D A7 FA DC 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001DCFAA75DA0, 40 bytes long.
 Data: <&#192;&#217;&#166;&#250;&#220;   &#176; &#167;&#250;&#220;   > C0 D9 A6 FA DC 01 00 00 B0 0C A7 FA DC 01 00 00 
{68} normal block at 0x000001DCFAA6CED0, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 05 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DCFAA6DA10, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 05 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DCFAA6D3D0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 02 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DCFAA6DBA0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 02 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DCFAA6D830, 16 bytes long.
 Data: <P   &#246;           > 50 04 02 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DCFAA6D1F0, 16 bytes long.
 Data: <0   &#246;           > 30 04 02 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DCFAA6D1A0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 02 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DCFAA6D330, 16 bytes long.
 Data: <    &#246;           > 10 04 02 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DCFAA6DC90, 16 bytes long.
 Data: <p   &#246;           > 70 04 02 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DCFAA6D290, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 00 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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