Task 38643880

Name shp2_A20_A14_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND0988_0
Workunit 31589880
Created 7 May 2026, 22:02:01 UTC
Sent 7 May 2026, 22:02:03 UTC
Report deadline 12 May 2026, 22:02:03 UTC
Received 8 May 2026, 19:19:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628467
Run time 18 hours 49 min 26 sec
CPU time 18 hours 49 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 918.90 MB
Peak swap size 13.20 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
17:05:47 (14496): wrapper (7.9.26016): starting
17:05:47 (14496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A14_0.pdb
QB_A20_A14_0.xml
QB_A20_A14.inpcrd
QB_A20_A14_input.yaml
QB_A20_A14.pdb
QB_A20_A14.prmtop
QB_A20_A14_sys.xml
run.bat
run.sh
17:05:52 (14496): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:05:52 (14496): 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
12:18:24 (14496): C:/Windows/system32/cmd.exe exited; CPU time 67766.734375
12:18:24 (14496): 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: 831994953 bytes.
Dumping objects ->
{3835310} normal block at 0x000001B161BCB6D0, 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 0x000001B15FED5D00, 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 0x000001B15FED5C90, 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 0x000001B15FED5D70, 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 0x000001B15FED5C20, 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 0x000001B161BB9370, 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 0x000001B161BCFB10, 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 0x000001B15FECB270, 8 bytes long.
 Data: <  &#234;_&#177;   > 00 00 EA 5F B1 01 00 00 
{3834573} normal block at 0x000001B161BCF2D0, 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 0x000001B15FECB220, 8 bytes long.
 Data: < &#215;&#235;_&#177;   > 80 D7 EB 5F B1 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001B15FED1C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B15FEC74C0, 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 0x000001B15FED5F40, 16 bytes long.
 Data: <&#216;q&#237;_&#177;           > D8 71 ED 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B15FED6530, 16 bytes long.
 Data: <&#176;q&#237;_&#177;           > B0 71 ED 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B15FED0E70, 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 0x000001B15FED65D0, 16 bytes long.
 Data: < q&#237;_&#177;           > 88 71 ED 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B15FED6440, 16 bytes long.
 Data: <`q&#237;_&#177;           > 60 71 ED 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B15FED6210, 16 bytes long.
 Data: <8q&#237;_&#177;           > 38 71 ED 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B15FED61C0, 16 bytes long.
 Data: < q&#237;_&#177;           > 10 71 ED 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B15FED57C0, 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 0x000001B15FED6E40, 16 bytes long.
 Data: <8&#155;&#236;_&#177;           > 38 9B EC 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B15FED0BD0, 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 0x000001B15FED6850, 16 bytes long.
 Data: < &#155;&#236;_&#177;           > 10 9B EC 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B15FED6670, 16 bytes long.
 Data: <&#232;&#154;&#236;_&#177;           > E8 9A EC 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B15FED6620, 16 bytes long.
 Data: <&#192;&#154;&#236;_&#177;           > C0 9A EC 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B15FED6A30, 16 bytes long.
 Data: < &#154;&#236;_&#177;           > 98 9A EC 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B15FED6C10, 16 bytes long.
 Data: <p&#154;&#236;_&#177;           > 70 9A EC 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B15FED6B70, 16 bytes long.
 Data: <H&#154;&#236;_&#177;           > 48 9A EC 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B15FED0ED0, 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 0x000001B15FED6580, 16 bytes long.
 Data: < &#154;&#236;_&#177;           > 20 9A EC 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B15FEC9A20, 320 bytes long.
 Data: < e&#237;_&#177;   &#208; &#237;_&#177;   > 80 65 ED 5F B1 01 00 00 D0 0E ED 5F B1 01 00 00 
{275} normal block at 0x000001B15FED6DA0, 16 bytes long.
 Data: <&#240;p&#237;_&#177;           > F0 70 ED 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B15FED66C0, 16 bytes long.
 Data: <&#200;p&#237;_&#177;           > C8 70 ED 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B15FED0C90, 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 0x000001B15FED6DF0, 16 bytes long.
 Data: <&#160;p&#237;_&#177;           > A0 70 ED 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B15FED0C30, 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 0x000001B15FED64E0, 16 bytes long.
 Data: <&#232;o&#237;_&#177;           > E8 6F ED 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B15FED5EF0, 16 bytes long.
 Data: <&#192;o&#237;_&#177;           > C0 6F ED 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B15FED6080, 16 bytes long.
 Data: < o&#237;_&#177;           > 98 6F ED 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B15FED6030, 16 bytes long.
 Data: <po&#237;_&#177;           > 70 6F ED 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B15FED63F0, 16 bytes long.
 Data: <Ho&#237;_&#177;           > 48 6F ED 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B15FED68A0, 16 bytes long.
 Data: < o&#237;_&#177;           > 20 6F ED 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B15FED6990, 16 bytes long.
 Data: <PW&#237;_&#177;           > 50 57 ED 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B15FED5750, 40 bytes long.
 Data: < i&#237;_&#177;   p&#147;&#187;a&#177;   > 90 69 ED 5F B1 01 00 00 70 93 BB 61 B1 01 00 00 
{261} normal block at 0x000001B15FED6CB0, 16 bytes long.
 Data: < o&#237;_&#177;           > 00 6F ED 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B15FED6760, 16 bytes long.
 Data: <&#216;n&#237;_&#177;           > D8 6E ED 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B15FED0570, 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 0x000001B15FED6C60, 16 bytes long.
 Data: <&#176;n&#237;_&#177;           > B0 6E ED 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B15FED6EB0, 992 bytes long.
 Data: <`l&#237;_&#177;   p &#237;_&#177;   > 60 6C ED 5F B1 01 00 00 70 05 ED 5F B1 01 00 00 
{93} normal block at 0x000001B15FED04B0, 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 0x000001B15FECB950, 16 bytes long.
 Data: < &#193;&#235;_&#177;           > 90 C1 EB 5F B1 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001B15FEBC190, 40 bytes long.
 Data: <P&#185;&#236;_&#177;   &#176; &#237;_&#177;   > 50 B9 EC 5F B1 01 00 00 B0 04 ED 5F B1 01 00 00 
{70} normal block at 0x000001B15FECB860, 16 bytes long.
 Data: < &#234;r&#180;&#246;           > 80 EA 72 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B15FECB6D0, 16 bytes long.
 Data: <@&#233;r&#180;&#246;           > 40 E9 72 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B15FECB680, 16 bytes long.
 Data: <&#248;Wo&#180;&#246;           > F8 57 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B15FECB8B0, 16 bytes long.
 Data: <&#216;Wo&#180;&#246;           > D8 57 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B15FECB9F0, 16 bytes long.
 Data: <P o&#180;&#246;           > 50 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B15FECB090, 16 bytes long.
 Data: <0 o&#180;&#246;           > 30 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B15FECB1D0, 16 bytes long.
 Data: <&#224; o&#180;&#246;           > E0 02 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B15FECB540, 16 bytes long.
 Data: <  o&#180;&#246;           > 10 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B15FECAF00, 16 bytes long.
 Data: <p o&#180;&#246;           > 70 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B15FECB130, 16 bytes long.
 Data: < &#192;m&#180;&#246;           > 18 C0 6D B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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