Task 38644230

Name shp2_A21_A06_r0_4-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND8545_0
Workunit 31589969
Created 8 May 2026, 8:30:36 UTC
Sent 8 May 2026, 8:30:38 UTC
Report deadline 13 May 2026, 8:30:38 UTC
Received 9 May 2026, 3:23:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638240
Run time 17 hours 55 min 39 sec
CPU time 17 hours 55 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 921.30 MB
Peak swap size 13.20 GB
Peak disk usage 4.22 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
02:33:29 (5108): wrapper (7.9.26016): starting
02:33:29 (5108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
run.bat
run.sh
02:33:35 (5108): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:33:35 (5108): 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\4\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\4\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
20:22:53 (5108): C:/Windows/system32/cmd.exe exited; CPU time 64539.421875
20:22:53 (5108): 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: 752243889 bytes.
Dumping objects ->
{3835310} normal block at 0x000001F736ACCC00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x000001F734E446A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000001F734E44630, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x000001F734E44D30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001F734E44780, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x000001F736B1AE50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001F736B2E3C0, 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) : {3835221} normal block at 0x000001F734E3A190, 8 bytes long.
 Data: <  /5&#247;   > 00 00 2F 35 F7 01 00 00 
{3834573} normal block at 0x000001F736B2E680, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001F734E3A870, 8 bytes long.
 Data: < ?&#228;4&#247;   > 00 3F E4 34 F7 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F734E40710, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F734E36350, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001F734E45970, 16 bytes long.
 Data: <(e&#228;4&#247;           > 28 65 E4 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F734E45F60, 16 bytes long.
 Data: < e&#228;4&#247;           > 00 65 E4 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F734E3FAC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001F734E45240, 16 bytes long.
 Data: <&#216;d&#228;4&#247;           > D8 64 E4 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F734E45EC0, 16 bytes long.
 Data: <&#176;d&#228;4&#247;           > B0 64 E4 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F734E45920, 16 bytes long.
 Data: < d&#228;4&#247;           > 88 64 E4 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F734E45740, 16 bytes long.
 Data: <`d&#228;4&#247;           > 60 64 E4 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F734E449B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001F734E45D30, 16 bytes long.
 Data: <&#248; &#227;4&#247;           > F8 8F E3 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F734E40480, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001F734E456F0, 16 bytes long.
 Data: <&#208; &#227;4&#247;           > D0 8F E3 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F734E45FB0, 16 bytes long.
 Data: <&#168; &#227;4&#247;           > A8 8F E3 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F734E458D0, 16 bytes long.
 Data: <  &#227;4&#247;           > 80 8F E3 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F734E45880, 16 bytes long.
 Data: <X &#227;4&#247;           > 58 8F E3 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F734E45600, 16 bytes long.
 Data: <0 &#227;4&#247;           > 30 8F E3 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F734E455B0, 16 bytes long.
 Data: <  &#227;4&#247;           > 08 8F E3 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F734E40420, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001F734E454C0, 16 bytes long.
 Data: <&#224;&#142;&#227;4&#247;           > E0 8E E3 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F734E38EE0, 320 bytes long.
 Data: <&#192;T&#228;4&#247;     &#228;4&#247;   > C0 54 E4 34 F7 01 00 00 20 04 E4 34 F7 01 00 00 
{275} normal block at 0x000001F734E45830, 16 bytes long.
 Data: <@d&#228;4&#247;           > 40 64 E4 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F734E45A60, 16 bytes long.
 Data: < d&#228;4&#247;           > 18 64 E4 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F734E3FA60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001F734E45F10, 16 bytes long.
 Data: <&#240;c&#228;4&#247;           > F0 63 E4 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F734E3F940, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001F734E46190, 16 bytes long.
 Data: <8c&#228;4&#247;           > 38 63 E4 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F734E45E20, 16 bytes long.
 Data: < c&#228;4&#247;           > 10 63 E4 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F734E45560, 16 bytes long.
 Data: <&#232;b&#228;4&#247;           > E8 62 E4 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F734E45470, 16 bytes long.
 Data: <&#192;b&#228;4&#247;           > C0 62 E4 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F734E45790, 16 bytes long.
 Data: < b&#228;4&#247;           > 98 62 E4 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F734E45C90, 16 bytes long.
 Data: <pb&#228;4&#247;           > 70 62 E4 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F734E45E70, 16 bytes long.
 Data: <@I&#228;4&#247;           > 40 49 E4 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F734E44940, 40 bytes long.
 Data: <p^&#228;4&#247;   P&#174;&#177;6&#247;   > 70 5E E4 34 F7 01 00 00 50 AE B1 36 F7 01 00 00 
{261} normal block at 0x000001F734E45CE0, 16 bytes long.
 Data: <Pb&#228;4&#247;           > 50 62 E4 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F734E45380, 16 bytes long.
 Data: <(b&#228;4&#247;           > 28 62 E4 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F734E40000, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001F734E457E0, 16 bytes long.
 Data: < b&#228;4&#247;           > 00 62 E4 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F734E46200, 992 bytes long.
 Data: <&#224;W&#228;4&#247;     &#228;4&#247;   > E0 57 E4 34 F7 01 00 00 00 00 E4 34 F7 01 00 00 
{93} normal block at 0x000001F734E40600, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001F734E3AE10, 16 bytes long.
 Data: <@&#210;&#226;4&#247;           > 40 D2 E2 34 F7 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001F734E2D240, 40 bytes long.
 Data: < &#174;&#227;4&#247;     &#228;4&#247;   > 10 AE E3 34 F7 01 00 00 00 06 E4 34 F7 01 00 00 
{70} normal block at 0x000001F734E3AFA0, 16 bytes long.
 Data: < &#234;&#132; &#247;           > 80 EA 84 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F734E3AAF0, 16 bytes long.
 Data: <@&#233;&#132; &#247;           > 40 E9 84 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F734E3AC80, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F734E3A550, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F734E3A640, 16 bytes long.
 Data: <P   &#247;           > 50 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F734E3A5F0, 16 bytes long.
 Data: <0   &#247;           > 30 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F734E3A910, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F734E3A820, 16 bytes long.
 Data: <    &#247;           > 10 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F734E3A410, 16 bytes long.
 Data: <p   &#247;           > 70 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F734E3A730, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 7F 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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