Task 38641875

Name shp2_A17_A19_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND8443_0
Workunit 31588954
Created 3 May 2026, 12:23:00 UTC
Sent 3 May 2026, 12:23:09 UTC
Report deadline 8 May 2026, 12:23:09 UTC
Received 12 May 2026, 9:35:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 604417
Run time 3 hours 38 min 10 sec
CPU time 3 hours 38 min 10 sec
Validate state Task was reported too late to validate
Credit 0.00
Device peak FLOPS 52,849.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 909.48 MB
Peak swap size 7.30 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:23:55 (14016): wrapper (7.9.26016): starting
14:23:55 (14016): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A19_0.pdb
QB_A17_A19_0.xml
QB_A17_A19.inpcrd
QB_A17_A19_input.yaml
QB_A17_A19.pdb
QB_A17_A19.prmtop
QB_A17_A19_sys.xml
run.bat
run.sh
14:23:56 (14016): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:23:56 (14016): 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\1\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\1\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
17:59:41 (14016): C:/Windows/system32/cmd.exe exited; CPU time 13090.093750
17:59:41 (14016): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 243278539 bytes.
Dumping objects ->
{3835282} normal block at 0x0000025FEB570330, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x0000025FEB570640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x0000025FE9973290, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835249} normal block at 0x0000025FE9973760, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000025FE99738B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835207} normal block at 0x0000025FEB5BA510, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000025FEB46C5D0, 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) : {3835193} normal block at 0x0000025FE996EB60, 8 bytes long.
 Data: <  &#148;&#233;_   > 00 00 94 E9 5F 02 00 00 
{3834565} normal block at 0x0000025FEB46BC10, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000025FE996ECF0, 8 bytes long.
 Data: <&#192;pa&#235;_   > C0 70 61 EB 5F 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000025FE996C410, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025FE9963F40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000025FE9978D60, 16 bytes long.
 Data: < &#151;&#151;&#233;_           > 88 97 97 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025FE9978EF0, 16 bytes long.
 Data: <`&#151;&#151;&#233;_           > 60 97 97 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025FE99745D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000025FE9978D10, 16 bytes long.
 Data: <8&#151;&#151;&#233;_           > 38 97 97 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025FE99785E0, 16 bytes long.
 Data: < &#151;&#151;&#233;_           > 10 97 97 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025FE9979120, 16 bytes long.
 Data: <&#232;&#150;&#151;&#233;_           > E8 96 97 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025FE9978540, 16 bytes long.
 Data: <&#192;&#150;&#151;&#233;_           > C0 96 97 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025FE9973300, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000025FE99784F0, 16 bytes long.
 Data: <&#232;&#209;&#150;&#233;_           > E8 D1 96 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025FE9973F70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000025FE9978590, 16 bytes long.
 Data: <&#192;&#209;&#150;&#233;_           > C0 D1 96 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025FE99788B0, 16 bytes long.
 Data: < &#209;&#150;&#233;_           > 98 D1 96 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025FE9978AE0, 16 bytes long.
 Data: <p&#209;&#150;&#233;_           > 70 D1 96 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025FE9978F90, 16 bytes long.
 Data: <H&#209;&#150;&#233;_           > 48 D1 96 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025FE9979260, 16 bytes long.
 Data: < &#209;&#150;&#233;_           > 20 D1 96 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025FE9978950, 16 bytes long.
 Data: <&#248;&#208;&#150;&#233;_           > F8 D0 96 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025FE9973BB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000025FE99793F0, 16 bytes long.
 Data: <&#208;&#208;&#150;&#233;_           > D0 D0 96 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025FE996D0D0, 320 bytes long.
 Data: <&#240;&#147;&#151;&#233;_   &#176;;&#151;&#233;_   > F0 93 97 E9 5F 02 00 00 B0 3B 97 E9 5F 02 00 00 
{272} normal block at 0x0000025FE9979300, 16 bytes long.
 Data: <&#160;&#150;&#151;&#233;_           > A0 96 97 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025FE9978720, 16 bytes long.
 Data: <x&#150;&#151;&#233;_           > 78 96 97 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025FE99746F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000025FE9978CC0, 16 bytes long.
 Data: <P&#150;&#151;&#233;_           > 50 96 97 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025FE99749F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000025FE9978C70, 16 bytes long.
 Data: < &#149;&#151;&#233;_           > 98 95 97 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025FE9978A90, 16 bytes long.
 Data: <p&#149;&#151;&#233;_           > 70 95 97 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025FE9978DB0, 16 bytes long.
 Data: <H&#149;&#151;&#233;_           > 48 95 97 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025FE9979170, 16 bytes long.
 Data: < &#149;&#151;&#233;_           > 20 95 97 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025FE9979350, 16 bytes long.
 Data: <&#248;&#148;&#151;&#233;_           > F8 94 97 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025FE9978FE0, 16 bytes long.
 Data: <&#208;&#148;&#151;&#233;_           > D0 94 97 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025FE9978EA0, 16 bytes long.
 Data: < 6&#151;&#233;_           > 10 36 97 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025FE9973610, 40 bytes long.
 Data: <&#160;&#142;&#151;&#233;_    &#165;[&#235;_   > A0 8E 97 E9 5F 02 00 00 10 A5 5B EB 5F 02 00 00 
{258} normal block at 0x0000025FE99792B0, 16 bytes long.
 Data: <&#176;&#148;&#151;&#233;_           > B0 94 97 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025FE9978F40, 16 bytes long.
 Data: < &#148;&#151;&#233;_           > 88 94 97 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025FE9974510, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000025FE9978C20, 16 bytes long.
 Data: <`&#148;&#151;&#233;_           > 60 94 97 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025FE9979460, 992 bytes long.
 Data: < &#140;&#151;&#233;_    E&#151;&#233;_   > 20 8C 97 E9 5F 02 00 00 10 45 97 E9 5F 02 00 00 
{90} normal block at 0x0000025FE99740F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000025FE996F290, 16 bytes long.
 Data: <&#192;4&#151;&#233;_           > C0 34 97 E9 5F 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000025FE99734C0, 40 bytes long.
 Data: < &#242;&#150;&#233;_   &#240;@&#151;&#233;_   > 90 F2 96 E9 5F 02 00 00 F0 40 97 E9 5F 02 00 00 
{67} normal block at 0x0000025FE996E9D0, 16 bytes long.
 Data: < &#234; &#223;&#247;           > 80 EA 1B DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025FE996F2E0, 16 bytes long.
 Data: <@&#233; &#223;&#247;           > 40 E9 1B DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025FE996E890, 16 bytes long.
 Data: <&#248;W &#223;&#247;           > F8 57 18 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025FE996F150, 16 bytes long.
 Data: <&#216;W &#223;&#247;           > D8 57 18 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025FE996F0B0, 16 bytes long.
 Data: <P  &#223;&#247;           > 50 04 18 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025FE996E980, 16 bytes long.
 Data: <0  &#223;&#247;           > 30 04 18 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025FE996E480, 16 bytes long.
 Data: <&#224;  &#223;&#247;           > E0 02 18 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025FE996F1A0, 16 bytes long.
 Data: <   &#223;&#247;           > 10 04 18 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025FE996E520, 16 bytes long.
 Data: <p  &#223;&#247;           > 70 04 18 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025FE996E660, 16 bytes long.
 Data: < &#192; &#223;&#247;           > 18 C0 16 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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