Task 38645198

Name shp2_A26_A19_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2569_8
Workunit 31589768
Created 14 May 2026, 20:44:43 UTC
Sent 14 May 2026, 20:44:48 UTC
Report deadline 19 May 2026, 20:44:48 UTC
Received 15 May 2026, 8:13:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652604
Run time 11 hours 11 min 43 sec
CPU time 11 hours 11 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 17,038.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1.01 GB
Peak swap size 13.52 GB
Peak disk usage 4.00 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
22:47:07 (11352): wrapper (7.9.26016): starting
22:47:07 (11352): 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
22:47:09 (11352): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:47:09 (11352): 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 'E:\boinc\slots\10\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 'E:\boinc\slots\10\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
09:41:37 (11352): C:/Windows/system32/cmd.exe exited; CPU time 40303.671875
09:41:37 (11352): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 500704801 bytes.
Dumping objects ->
{3835248} normal block at 0x0000018F85401090, 48 bytes long.
 Data: <PATH=E:\boinc\sl> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835237} normal block at 0x0000018F855445B0, 32 bytes long.
 Data: <HOME=E:\boinc\sl> 48 4F 4D 45 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835226} normal block at 0x0000018F85543110, 32 bytes long.
 Data: <TMP=E:\boinc\slo> 54 4D 50 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C 6F 
{3835215} normal block at 0x0000018F85543710, 32 bytes long.
 Data: <TEMP=E:\boinc\sl> 54 45 4D 50 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835204} normal block at 0x0000018F85543290, 32 bytes long.
 Data: <TMPDIR=E:\boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 62 6F 69 6E 63 5C 
{3835173} normal block at 0x0000018F85401020, 48 bytes long.
 Data: <PATH=E:\boinc\sl> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835162} normal block at 0x0000018F8550C210, 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) : {3835159} normal block at 0x0000018F83845850, 8 bytes long.
 Data: <  z&#131;    > 00 00 7A 83 8F 01 00 00 
{3834547} normal block at 0x0000018F8550CE70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000018F83845580, 8 bytes long.
 Data: < MY&#133;    > 90 4D 59 85 8F 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000018F83850930, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018F83835B30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000018F83852690, 16 bytes long.
 Data: <h+&#133;&#131;            > 68 2B 85 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018F83851BA0, 16 bytes long.
 Data: <@+&#133;&#131;            > 40 2B 85 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018F8384B8A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000018F83851B50, 16 bytes long.
 Data: < +&#133;&#131;            > 18 2B 85 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018F83851D80, 16 bytes long.
 Data: <&#240;*&#133;&#131;            > F0 2A 85 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018F83851B00, 16 bytes long.
 Data: <&#200;*&#133;&#131;            > C8 2A 85 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018F83852730, 16 bytes long.
 Data: <&#160;*&#133;&#131;            > A0 2A 85 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018F8384A0F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000018F838522D0, 16 bytes long.
 Data: <&#200;Z&#131;&#131;            > C8 5A 83 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018F8384B960, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000018F83851F60, 16 bytes long.
 Data: <&#160;Z&#131;&#131;            > A0 5A 83 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018F83852280, 16 bytes long.
 Data: <xZ&#131;&#131;            > 78 5A 83 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018F83851A60, 16 bytes long.
 Data: <PZ&#131;&#131;            > 50 5A 83 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018F838520A0, 16 bytes long.
 Data: <(Z&#131;&#131;            > 28 5A 83 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018F83852550, 16 bytes long.
 Data: < Z&#131;&#131;            > 00 5A 83 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018F83852050, 16 bytes long.
 Data: <&#216;Y&#131;&#131;            > D8 59 83 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018F8384BD20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000018F83852000, 16 bytes long.
 Data: <&#176;Y&#131;&#131;            > B0 59 83 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018F838359B0, 320 bytes long.
 Data: <  &#133;&#131;     &#189;&#132;&#131;    > 00 20 85 83 8F 01 00 00 20 BD 84 83 8F 01 00 00 
{268} normal block at 0x0000018F83852640, 16 bytes long.
 Data: < *&#133;&#131;            > 80 2A 85 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018F83851AB0, 16 bytes long.
 Data: <X*&#133;&#131;            > 58 2A 85 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018F8384B360, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000018F838526E0, 16 bytes long.
 Data: <0*&#133;&#131;            > 30 2A 85 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018F8384BBA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000018F838519C0, 16 bytes long.
 Data: <x)&#133;&#131;            > 78 29 85 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018F838521E0, 16 bytes long.
 Data: <P)&#133;&#131;            > 50 29 85 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018F83852780, 16 bytes long.
 Data: <()&#133;&#131;            > 28 29 85 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018F83851F10, 16 bytes long.
 Data: < )&#133;&#131;            > 00 29 85 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018F838523C0, 16 bytes long.
 Data: <&#216;(&#133;&#131;            > D8 28 85 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018F83851920, 16 bytes long.
 Data: <&#176;(&#133;&#131;            > B0 28 85 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018F83851FB0, 16 bytes long.
 Data: < &#164;&#132;&#131;            > 00 A4 84 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018F8384A400, 40 bytes long.
 Data: <&#176; &#133;&#131;      @&#133;    > B0 1F 85 83 8F 01 00 00 20 10 40 85 8F 01 00 00 
{254} normal block at 0x0000018F83851E70, 16 bytes long.
 Data: < (&#133;&#131;            > 90 28 85 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000018F838525F0, 16 bytes long.
 Data: <h(&#133;&#131;            > 68 28 85 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000018F8384BE40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000018F83851A10, 16 bytes long.
 Data: <@(&#133;&#131;            > 40 28 85 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000018F83852840, 992 bytes long.
 Data: <  &#133;&#131;    @&#190;&#132;&#131;    > 10 1A 85 83 8F 01 00 00 40 BE 84 83 8F 01 00 00 
{86} normal block at 0x0000018F8384B720, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000018F838455D0, 16 bytes long.
 Data: < &#160;&#132;&#131;            > 10 A0 84 83 8F 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000018F8384A010, 40 bytes long.
 Data: <&#208;U&#132;&#131;     &#183;&#132;&#131;    > D0 55 84 83 8F 01 00 00 20 B7 84 83 8F 01 00 00 
{63} normal block at 0x0000018F83845800, 16 bytes long.
 Data: < &#234; &#248;&#247;           > 80 EA 8F F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018F838457B0, 16 bytes long.
 Data: <@&#233; &#248;&#247;           > 40 E9 8F F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018F83845DF0, 16 bytes long.
 Data: <&#248;W&#140;&#248;&#247;           > F8 57 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018F83845DA0, 16 bytes long.
 Data: <&#216;W&#140;&#248;&#247;           > D8 57 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018F83845AD0, 16 bytes long.
 Data: <P &#140;&#248;&#247;           > 50 04 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018F83845A80, 16 bytes long.
 Data: <0 &#140;&#248;&#247;           > 30 04 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018F83845760, 16 bytes long.
 Data: <&#224; &#140;&#248;&#247;           > E0 02 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000018F83845490, 16 bytes long.
 Data: <  &#140;&#248;&#247;           > 10 04 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000018F83845D50, 16 bytes long.
 Data: <p &#140;&#248;&#247;           > 70 04 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000018F838452B0, 16 bytes long.
 Data: < &#192;&#138;&#248;&#247;           > 18 C0 8A F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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