Task 38642933

Name shp2_A26_A19_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND1713_0
Workunit 31589559
Created 7 May 2026, 8:16:21 UTC
Sent 7 May 2026, 8:16:23 UTC
Report deadline 12 May 2026, 8:16:23 UTC
Received 8 May 2026, 17:58:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644191
Run time 9 hours 51 min 53 sec
CPU time 9 hours 47 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,721.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 839.18 MB
Peak swap size 3.97 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:07:35 (17204): wrapper (7.9.26016): starting
10:07:35 (17204): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A19_0.pdb
QB_A26_A19_0.xml
QB_A26_A19.inpcrd
QB_A26_A19_input.yaml
QB_A26_A19.pdb
QB_A26_A19.prmtop
QB_A26_A19_sys.xml
run.bat
run.sh
10:07:37 (17204): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:07:37 (17204): 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
19:58:29 (17204): C:/Windows/system32/cmd.exe exited; CPU time 35250.796875
19:58:29 (17204): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 496803175 bytes.
Dumping objects ->
{3835298} normal block at 0x000001EBD2A75300, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000001EBD2A75220, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001EBD2A75290, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x000001EBD2A758B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001EBD2A75760, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x000001EBD483A470, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001EBD465EEB0, 235 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) : {3835209} normal block at 0x000001EBD2A6DDF0, 8 bytes long.
 Data: <  &#237;&#210;&#235;   > 00 00 ED D2 EB 01 00 00 
{3834587} normal block at 0x000001EBD2A5E4A0, 235 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 0x000001EBD2A6DD50, 8 bytes long.
 Data: < &#219;&#165;&#210;&#235;   > 20 DB A5 D2 EB 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001EBD2A60F10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EBD2A62480, 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 0x000001EBD2A763D0, 16 bytes long.
 Data: < q&#167;&#210;&#235;           > 18 71 A7 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EBD2A765B0, 16 bytes long.
 Data: <&#240;p&#167;&#210;&#235;           > F0 70 A7 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EBD2A6FB10, 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 0x000001EBD2A76380, 16 bytes long.
 Data: <&#200;p&#167;&#210;&#235;           > C8 70 A7 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EBD2A76100, 16 bytes long.
 Data: <&#160;p&#167;&#210;&#235;           > A0 70 A7 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EBD2A760B0, 16 bytes long.
 Data: <xp&#167;&#210;&#235;           > 78 70 A7 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EBD2A76970, 16 bytes long.
 Data: <Pp&#167;&#210;&#235;           > 50 70 A7 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EBD2A75840, 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 0x000001EBD2A76650, 16 bytes long.
 Data: <x&#246;&#165;&#210;&#235;           > 78 F6 A5 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EBD2A6FC90, 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 0x000001EBD2A76060, 16 bytes long.
 Data: <P&#246;&#165;&#210;&#235;           > 50 F6 A5 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EBD2A76010, 16 bytes long.
 Data: <(&#246;&#165;&#210;&#235;           > 28 F6 A5 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EBD2A75F20, 16 bytes long.
 Data: < &#246;&#165;&#210;&#235;           > 00 F6 A5 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EBD2A76600, 16 bytes long.
 Data: <&#216;&#245;&#165;&#210;&#235;           > D8 F5 A5 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EBD2A75ED0, 16 bytes long.
 Data: <&#176;&#245;&#165;&#210;&#235;           > B0 F5 A5 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EBD2A76330, 16 bytes long.
 Data: < &#245;&#165;&#210;&#235;           > 88 F5 A5 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EBD2A6FDB0, 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 0x000001EBD2A76D80, 16 bytes long.
 Data: <`&#245;&#165;&#210;&#235;           > 60 F5 A5 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EBD2A5F560, 320 bytes long.
 Data: < m&#167;&#210;&#235;   &#176;&#253;&#166;&#210;&#235;   > 80 6D A7 D2 EB 01 00 00 B0 FD A6 D2 EB 01 00 00 
{275} normal block at 0x000001EBD2A75FC0, 16 bytes long.
 Data: <0p&#167;&#210;&#235;           > 30 70 A7 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EBD2A75F70, 16 bytes long.
 Data: < p&#167;&#210;&#235;           > 08 70 A7 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EBD2A6F990, 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 0x000001EBD2A762E0, 16 bytes long.
 Data: <&#224;o&#167;&#210;&#235;           > E0 6F A7 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EBD2A6F930, 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 0x000001EBD2A76290, 16 bytes long.
 Data: <(o&#167;&#210;&#235;           > 28 6F A7 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EBD2A76830, 16 bytes long.
 Data: < o&#167;&#210;&#235;           > 00 6F A7 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EBD2A76C90, 16 bytes long.
 Data: <&#216;n&#167;&#210;&#235;           > D8 6E A7 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EBD2A75E80, 16 bytes long.
 Data: <&#176;n&#167;&#210;&#235;           > B0 6E A7 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EBD2A761F0, 16 bytes long.
 Data: < n&#167;&#210;&#235;           > 88 6E A7 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EBD2A76240, 16 bytes long.
 Data: <`n&#167;&#210;&#235;           > 60 6E A7 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EBD2A76BA0, 16 bytes long.
 Data: <&#192;T&#167;&#210;&#235;           > C0 54 A7 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EBD2A754C0, 40 bytes long.
 Data: <&#160;k&#167;&#210;&#235;   p&#164;&#131;&#212;&#235;   > A0 6B A7 D2 EB 01 00 00 70 A4 83 D4 EB 01 00 00 
{261} normal block at 0x000001EBD2A76C40, 16 bytes long.
 Data: <@n&#167;&#210;&#235;           > 40 6E A7 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EBD2A76D30, 16 bytes long.
 Data: < n&#167;&#210;&#235;           > 18 6E A7 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EBD2A704D0, 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 0x000001EBD2A76740, 16 bytes long.
 Data: <&#240;m&#167;&#210;&#235;           > F0 6D A7 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EBD2A76DF0, 992 bytes long.
 Data: <@g&#167;&#210;&#235;   &#208; &#167;&#210;&#235;   > 40 67 A7 D2 EB 01 00 00 D0 04 A7 D2 EB 01 00 00 
{93} normal block at 0x000001EBD2A6FF30, 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 0x000001EBD2A6E1B0, 16 bytes long.
 Data: <&#192;&#196;&#165;&#210;&#235;           > C0 C4 A5 D2 EB 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001EBD2A5C4C0, 40 bytes long.
 Data: <&#176;&#225;&#166;&#210;&#235;   0&#255;&#166;&#210;&#235;   > B0 E1 A6 D2 EB 01 00 00 30 FF A6 D2 EB 01 00 00 
{70} normal block at 0x000001EBD2A6E340, 16 bytes long.
 Data: < &#234;2l&#247;           > 80 EA 32 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EBD2A6E020, 16 bytes long.
 Data: <@&#233;2l&#247;           > 40 E9 32 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EBD2A6E160, 16 bytes long.
 Data: <&#248;W/l&#247;           > F8 57 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EBD2A6D8A0, 16 bytes long.
 Data: <&#216;W/l&#247;           > D8 57 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EBD2A6E4D0, 16 bytes long.
 Data: <P /l&#247;           > 50 04 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EBD2A6E250, 16 bytes long.
 Data: <0 /l&#247;           > 30 04 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EBD2A6DFD0, 16 bytes long.
 Data: <&#224; /l&#247;           > E0 02 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EBD2A6D800, 16 bytes long.
 Data: <  /l&#247;           > 10 04 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EBD2A6D9E0, 16 bytes long.
 Data: <p /l&#247;           > 70 04 2F 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EBD2A6D8F0, 16 bytes long.
 Data: < &#192;-l&#247;           > 18 C0 2D 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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