Task 38645187

Name shp2_A12_A04_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND2835_1
Workunit 31590084
Created 14 May 2026, 7:17:33 UTC
Sent 14 May 2026, 7:17:36 UTC
Report deadline 19 May 2026, 7:17:36 UTC
Received 15 May 2026, 6:15:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 22 hours 54 min 32 sec
CPU time 22 hours 24 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,172.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 832.14 MB
Peak swap size 3.97 GB
Peak disk usage 3.92 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:23:07 (1080): wrapper (7.9.26016): starting
09:23:07 (1080): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A04_0.pdb
QB_A12_A04_0.xml
QB_A12_A04.inpcrd
QB_A12_A04_input.yaml
QB_A12_A04.pdb
QB_A12_A04.prmtop
QB_A12_A04_sys.xml
run.bat
run.sh
09:23:11 (1080): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:23:11 (1080): 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\8\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\8\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
08:13:24 (1080): C:/Windows/system32/cmd.exe exited; CPU time 80690.843750
08:13:24 (1080): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 913095415 bytes.
Dumping objects ->
{3835132} normal block at 0x000002823B5C0B80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x000002823B5C18A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835110} normal block at 0x000002823B5C1830, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835099} normal block at 0x000002823B5C0AA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835088} normal block at 0x000002823B5C0E90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835057} normal block at 0x000002823B6D2F10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835046} normal block at 0x0000028239B8D5B0, 145 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) : {3835043} normal block at 0x0000028239B37030, 8 bytes long.
 Data: <  &#175;9&#130;   > 00 00 AF 39 82 02 00 00 
{3834495} normal block at 0x0000028239B8D270, 145 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 0x0000028239B36FE0, 8 bytes long.
 Data: <&#176;#s;&#130;   > B0 23 73 3B 82 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000028239B418C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028239B260D0, 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 0x0000028239B430D0, 16 bytes long.
 Data: <&#248;>&#180;9&#130;           > F8 3E B4 39 82 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028239B43080, 16 bytes long.
 Data: <&#208;>&#180;9&#130;           > D0 3E B4 39 82 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028239B3C0C0, 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 0x0000028239B42C20, 16 bytes long.
 Data: <&#168;>&#180;9&#130;           > A8 3E B4 39 82 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028239B43170, 16 bytes long.
 Data: < >&#180;9&#130;           > 80 3E B4 39 82 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028239B42BD0, 16 bytes long.
 Data: <X>&#180;9&#130;           > 58 3E B4 39 82 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028239B43440, 16 bytes long.
 Data: <0>&#180;9&#130;           > 30 3E B4 39 82 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028239B3DC80, 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 0x0000028239B43530, 16 bytes long.
 Data: <h`&#178;9&#130;           > 68 60 B2 39 82 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028239B3C420, 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 0x0000028239B43120, 16 bytes long.
 Data: <@`&#178;9&#130;           > 40 60 B2 39 82 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028239B42B80, 16 bytes long.
 Data: < `&#178;9&#130;           > 18 60 B2 39 82 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028239B42FE0, 16 bytes long.
 Data: <&#240;_&#178;9&#130;           > F0 5F B2 39 82 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028239B43030, 16 bytes long.
 Data: <&#200;_&#178;9&#130;           > C8 5F B2 39 82 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028239B42AE0, 16 bytes long.
 Data: <&#160;_&#178;9&#130;           > A0 5F B2 39 82 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028239B42A90, 16 bytes long.
 Data: <x_&#178;9&#130;           > 78 5F B2 39 82 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028239B3BE20, 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 0x0000028239B433F0, 16 bytes long.
 Data: <P_&#178;9&#130;           > 50 5F B2 39 82 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028239B25F50, 320 bytes long.
 Data: <&#240;3&#180;9&#130;    &#190;&#179;9&#130;   > F0 33 B4 39 82 02 00 00 20 BE B3 39 82 02 00 00 
{273} normal block at 0x0000028239B42E00, 16 bytes long.
 Data: < >&#180;9&#130;           > 10 3E B4 39 82 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028239B428B0, 16 bytes long.
 Data: <&#232;=&#180;9&#130;           > E8 3D B4 39 82 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028239B3C5A0, 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 0x0000028239B43300, 16 bytes long.
 Data: <&#192;=&#180;9&#130;           > C0 3D B4 39 82 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028239B3C3C0, 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 0x0000028239B42A40, 16 bytes long.
 Data: < =&#180;9&#130;           > 08 3D B4 39 82 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028239B429F0, 16 bytes long.
 Data: <&#224;<&#180;9&#130;           > E0 3C B4 39 82 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028239B43760, 16 bytes long.
 Data: <&#184;<&#180;9&#130;           > B8 3C B4 39 82 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028239B433A0, 16 bytes long.
 Data: < <&#180;9&#130;           > 90 3C B4 39 82 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028239B42F40, 16 bytes long.
 Data: <h<&#180;9&#130;           > 68 3C B4 39 82 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028239B42DB0, 16 bytes long.
 Data: <@<&#180;9&#130;           > 40 3C B4 39 82 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028239B43710, 16 bytes long.
 Data: < &#220;&#179;9&#130;           > 10 DC B3 39 82 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028239B3DC10, 40 bytes long.
 Data: < 7&#180;9&#130;    /m;&#130;   > 10 37 B4 39 82 02 00 00 10 2F 6D 3B 82 02 00 00 
{259} normal block at 0x0000028239B43580, 16 bytes long.
 Data: < <&#180;9&#130;           > 20 3C B4 39 82 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028239B431C0, 16 bytes long.
 Data: <&#248;;&#180;9&#130;           > F8 3B B4 39 82 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028239B3BEE0, 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 0x0000028239B429A0, 16 bytes long.
 Data: <&#208;;&#180;9&#130;           > D0 3B B4 39 82 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000028239B43BD0, 992 bytes long.
 Data: <&#160;)&#180;9&#130;   &#224;&#190;&#179;9&#130;   > A0 29 B4 39 82 02 00 00 E0 BE B3 39 82 02 00 00 
{91} normal block at 0x0000028239B3C060, 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 0x0000028239B37530, 16 bytes long.
 Data: <p&#217;&#179;9&#130;           > 70 D9 B3 39 82 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000028239B3D970, 40 bytes long.
 Data: <0u&#179;9&#130;   `&#192;&#179;9&#130;   > 30 75 B3 39 82 02 00 00 60 C0 B3 39 82 02 00 00 
{68} normal block at 0x0000028239B36EF0, 16 bytes long.
 Data: < &#234;&#252;&#135;&#247;           > 80 EA FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028239B36BD0, 16 bytes long.
 Data: <@&#233;&#252;&#135;&#247;           > 40 E9 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028239B37710, 16 bytes long.
 Data: <&#248;W&#249;&#135;&#247;           > F8 57 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028239B37120, 16 bytes long.
 Data: <&#216;W&#249;&#135;&#247;           > D8 57 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028239B36EA0, 16 bytes long.
 Data: <P &#249;&#135;&#247;           > 50 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028239B376C0, 16 bytes long.
 Data: <0 &#249;&#135;&#247;           > 30 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028239B369F0, 16 bytes long.
 Data: <&#224; &#249;&#135;&#247;           > E0 02 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028239B37300, 16 bytes long.
 Data: <  &#249;&#135;&#247;           > 10 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028239B36CC0, 16 bytes long.
 Data: <p &#249;&#135;&#247;           > 70 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000028239B36A90, 16 bytes long.
 Data: < &#192;&#247;&#135;&#247;           > 18 C0 F7 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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