Task 38642344

Name shp2_A20_A10_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-1-6-RND0938_0
Workunit 31589059
Created 6 May 2026, 14:40:49 UTC
Sent 6 May 2026, 14:40:52 UTC
Report deadline 11 May 2026, 14:40:52 UTC
Received 7 May 2026, 14:33:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652201
Run time 16 hours 53 min 6 sec
CPU time 15 hours 9 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,092.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 895.31 MB
Peak swap size 7.15 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:29:43 (145736): wrapper (7.9.26016): starting
14:29:43 (145736): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
14:29:45 (145736): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:29:45 (145736): 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\15\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\15\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
07:21:25 (145736): C:/Windows/system32/cmd.exe exited; CPU time 54597.187500
07:21:25 (145736): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 924062037 bytes.
Dumping objects ->
{3835327} normal block at 0x00000176D97EA740, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835316} normal block at 0x00000176D7B34DF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x00000176D7B34D10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835294} normal block at 0x00000176D7B34AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835283} normal block at 0x00000176D7B34CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835252} normal block at 0x00000176D97D8340, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x00000176D9862D50, 160 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) : {3835238} normal block at 0x00000176D7B2DA40, 8 bytes long.
 Data: <  &#172;&#215;v   > 00 00 AC D7 76 01 00 00 
{3834593} normal block at 0x00000176D9862F10, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000176D7B2D2C0, 8 bytes long.
 Data: <&#208;&#214;&#177;&#215;v   > D0 D6 B1 D7 76 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000176D7B21610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000176D7B21CE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000176D7B35D40, 16 bytes long.
 Data: <&#200;f&#179;&#215;v           > C8 66 B3 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000176D7B35840, 16 bytes long.
 Data: <&#160;f&#179;&#215;v           > A0 66 B3 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000176D7B309D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000176D7B35E80, 16 bytes long.
 Data: <xf&#179;&#215;v           > 78 66 B3 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000176D7B35980, 16 bytes long.
 Data: <Pf&#179;&#215;v           > 50 66 B3 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000176D7B35750, 16 bytes long.
 Data: <(f&#179;&#215;v           > 28 66 B3 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000176D7B35F20, 16 bytes long.
 Data: < f&#179;&#215;v           > 00 66 B3 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000176D7B34840, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000176D7B360B0, 16 bytes long.
 Data: <  &#178;&#215;v           > 18 07 B2 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000176D7B30EB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000176D7B35CF0, 16 bytes long.
 Data: <&#240; &#178;&#215;v           > F0 06 B2 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000176D7B36010, 16 bytes long.
 Data: <&#200; &#178;&#215;v           > C8 06 B2 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000176D7B35930, 16 bytes long.
 Data: <&#160; &#178;&#215;v           > A0 06 B2 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000176D7B35A20, 16 bytes long.
 Data: <x &#178;&#215;v           > 78 06 B2 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000176D7B35F70, 16 bytes long.
 Data: <P &#178;&#215;v           > 50 06 B2 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000176D7B35570, 16 bytes long.
 Data: <( &#178;&#215;v           > 28 06 B2 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000176D7B315D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000176D7B353E0, 16 bytes long.
 Data: <  &#178;&#215;v           > 00 06 B2 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000176D7B20600, 320 bytes long.
 Data: <&#224;S&#179;&#215;v   &#208; &#179;&#215;v   > E0 53 B3 D7 76 01 00 00 D0 15 B3 D7 76 01 00 00 
{277} normal block at 0x00000176D7B35890, 16 bytes long.
 Data: <&#224;e&#179;&#215;v           > E0 65 B3 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000176D7B35FC0, 16 bytes long.
 Data: <&#184;e&#179;&#215;v           > B8 65 B3 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000176D7B31390, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000176D7B35700, 16 bytes long.
 Data: < e&#179;&#215;v           > 90 65 B3 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000176D7B31570, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000176D7B36060, 16 bytes long.
 Data: <&#216;d&#179;&#215;v           > D8 64 B3 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000176D7B35CA0, 16 bytes long.
 Data: <&#176;d&#179;&#215;v           > B0 64 B3 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000176D7B361A0, 16 bytes long.
 Data: < d&#179;&#215;v           > 88 64 B3 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000176D7B36150, 16 bytes long.
 Data: <`d&#179;&#215;v           > 60 64 B3 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000176D7B35C50, 16 bytes long.
 Data: <8d&#179;&#215;v           > 38 64 B3 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000176D7B35D90, 16 bytes long.
 Data: < d&#179;&#215;v           > 10 64 B3 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000176D7B35ED0, 16 bytes long.
 Data: <&#208;G&#179;&#215;v           > D0 47 B3 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000176D7B347D0, 40 bytes long.
 Data: <&#208;^&#179;&#215;v   @&#131;}&#217;v   > D0 5E B3 D7 76 01 00 00 40 83 7D D9 76 01 00 00 
{263} normal block at 0x00000176D7B35DE0, 16 bytes long.
 Data: <&#240;c&#179;&#215;v           > F0 63 B3 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000176D7B36330, 16 bytes long.
 Data: <&#200;c&#179;&#215;v           > C8 63 B3 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000176D7B30E50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000176D7B357F0, 16 bytes long.
 Data: <&#160;c&#179;&#215;v           > A0 63 B3 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000176D7B363A0, 992 bytes long.
 Data: <&#240;W&#179;&#215;v   P &#179;&#215;v   > F0 57 B3 D7 76 01 00 00 50 0E B3 D7 76 01 00 00 
{95} normal block at 0x00000176D7B31330, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000176D7B2D6D0, 16 bytes long.
 Data: <&#160; &#179;&#215;v           > A0 07 B3 D7 76 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000176D7B307A0, 40 bytes long.
 Data: <&#208;&#214;&#178;&#215;v   0 &#179;&#215;v   > D0 D6 B2 D7 76 01 00 00 30 13 B3 D7 76 01 00 00 
{72} normal block at 0x00000176D7B2D9A0, 16 bytes long.
 Data: < &#234; &#183;&#246;           > 80 EA 1B B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000176D7B2D630, 16 bytes long.
 Data: <@&#233; &#183;&#246;           > 40 E9 1B B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000176D7B2D950, 16 bytes long.
 Data: <&#248;W &#183;&#246;           > F8 57 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000176D7B2D450, 16 bytes long.
 Data: <&#216;W &#183;&#246;           > D8 57 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000176D7B2D1D0, 16 bytes long.
 Data: <P  &#183;&#246;           > 50 04 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000176D7B2D9F0, 16 bytes long.
 Data: <0  &#183;&#246;           > 30 04 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000176D7B2D5E0, 16 bytes long.
 Data: <&#224;  &#183;&#246;           > E0 02 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000176D7B2D310, 16 bytes long.
 Data: <   &#183;&#246;           > 10 04 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000176D7B2DBD0, 16 bytes long.
 Data: <p  &#183;&#246;           > 70 04 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000176D7B2D040, 16 bytes long.
 Data: < &#192; &#183;&#246;           > 18 C0 16 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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