Task 38618877

Name p38_2_A04_A29_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND6233_1
Workunit 31569169
Created 18 Apr 2026, 16:34:49 UTC
Sent 18 Apr 2026, 16:34:58 UTC
Report deadline 23 Apr 2026, 16:34:58 UTC
Received 19 Apr 2026, 7:47:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652087
Run time 7 hours 57 min 29 sec
CPU time 7 hours 47 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,950.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 673.95 MB
Peak swap size 3.87 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:51:00 (6428): wrapper (7.9.26016): starting
00:51:00 (6428): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A29_0.pdb
QB_A04_A29_0.xml
QB_A04_A29.inpcrd
QB_A04_A29_input.yaml
QB_A04_A29.pdb
QB_A04_A29.prmtop
QB_A04_A29_sys.xml
run.bat
run.sh
00:51:02 (6428): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:51:02 (6428): 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\3\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\3\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
08:47:29 (6428): C:/Windows/system32/cmd.exe exited; CPU time 28044.656250
08:47:29 (6428): 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: 366623783 bytes.
Dumping objects ->
{3835446} normal block at 0x0000025B83EC6810, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835435} normal block at 0x0000025B83EC6650, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x0000025B83EC67A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835413} normal block at 0x0000025B83EC65E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835402} normal block at 0x0000025B83EC63B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835371} normal block at 0x0000025B85A860F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835360} normal block at 0x0000025B85A9ED10, 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) : {3835357} normal block at 0x0000025B83EBD350, 8 bytes long.
 Data: <   &#132;[   > 00 00 1F 84 5B 02 00 00 
{3834642} normal block at 0x0000025B85A9E790, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000025B83EBD2B0, 8 bytes long.
 Data: <&#192;&#213;&#234;&#131;[   > C0 D5 EA 83 5B 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000025B83EB13B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025B83EB1C50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000025B83EC54E0, 16 bytes long.
 Data: <8`&#236;&#131;[           > 38 60 EC 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025B83EC5210, 16 bytes long.
 Data: < `&#236;&#131;[           > 10 60 EC 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025B83EC0A90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000025B83EC4D10, 16 bytes long.
 Data: <&#232;_&#236;&#131;[           > E8 5F EC 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025B83EC51C0, 16 bytes long.
 Data: <&#192;_&#236;&#131;[           > C0 5F EC 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025B83EC5490, 16 bytes long.
 Data: < _&#236;&#131;[           > 98 5F EC 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025B83EC4AE0, 16 bytes long.
 Data: <p_&#236;&#131;[           > 70 5F EC 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025B83EC6490, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000025B83EC5850, 16 bytes long.
 Data: <&#248; &#235;&#131;[           > F8 05 EB 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025B83EC1270, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000025B83EC5120, 16 bytes long.
 Data: <&#208; &#235;&#131;[           > D0 05 EB 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025B83EC49A0, 16 bytes long.
 Data: <&#168; &#235;&#131;[           > A8 05 EB 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025B83EC5670, 16 bytes long.
 Data: <  &#235;&#131;[           > 80 05 EB 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025B83EC5440, 16 bytes long.
 Data: <X &#235;&#131;[           > 58 05 EB 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025B83EC4A90, 16 bytes long.
 Data: <0 &#235;&#131;[           > 30 05 EB 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025B83EC5530, 16 bytes long.
 Data: <  &#235;&#131;[           > 08 05 EB 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025B83EC0CD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000025B83EC53F0, 16 bytes long.
 Data: <&#224; &#235;&#131;[           > E0 04 EB 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025B83EB04E0, 320 bytes long.
 Data: <&#240;S&#236;&#131;[   &#208; &#236;&#131;[   > F0 53 EC 83 5B 02 00 00 D0 0C EC 83 5B 02 00 00 
{272} normal block at 0x0000025B83EC4EA0, 16 bytes long.
 Data: <P_&#236;&#131;[           > 50 5F EC 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025B83EC53A0, 16 bytes long.
 Data: <(_&#236;&#131;[           > 28 5F EC 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025B83EC10F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000025B83EC4B30, 16 bytes long.
 Data: < _&#236;&#131;[           > 00 5F EC 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025B83EC06D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000025B83EC4CC0, 16 bytes long.
 Data: <H^&#236;&#131;[           > 48 5E EC 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025B83EC50D0, 16 bytes long.
 Data: < ^&#236;&#131;[           > 20 5E EC 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025B83EC5620, 16 bytes long.
 Data: <&#248;]&#236;&#131;[           > F8 5D EC 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025B83EC4F90, 16 bytes long.
 Data: <&#208;]&#236;&#131;[           > D0 5D EC 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025B83EC5260, 16 bytes long.
 Data: <&#168;]&#236;&#131;[           > A8 5D EC 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025B83EC4C70, 16 bytes long.
 Data: < ]&#236;&#131;[           > 80 5D EC 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025B83EC5080, 16 bytes long.
 Data: < &#209;&#234;&#131;[           > 20 D1 EA 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025B83EAD120, 40 bytes long.
 Data: < P&#236;&#131;[   &#240;`&#168;&#133;[   > 80 50 EC 83 5B 02 00 00 F0 60 A8 85 5B 02 00 00 
{258} normal block at 0x0000025B83EC5350, 16 bytes long.
 Data: <`]&#236;&#131;[           > 60 5D EC 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025B83EC4950, 16 bytes long.
 Data: <8]&#236;&#131;[           > 38 5D EC 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025B83EC07F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000025B83EC5300, 16 bytes long.
 Data: < ]&#236;&#131;[           > 10 5D EC 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025B83EC5D10, 992 bytes long.
 Data: < S&#236;&#131;[   &#240; &#236;&#131;[   > 00 53 EC 83 5B 02 00 00 F0 07 EC 83 5B 02 00 00 
{90} normal block at 0x0000025B83EC0BB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000025B83EBD300, 16 bytes long.
 Data: <0&#197;&#234;&#131;[           > 30 C5 EA 83 5B 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000025B83EAC530, 40 bytes long.
 Data: < &#211;&#235;&#131;[   &#176; &#236;&#131;[   > 00 D3 EB 83 5B 02 00 00 B0 0B EC 83 5B 02 00 00 
{67} normal block at 0x0000025B83EBDC10, 16 bytes long.
 Data: < &#234;&#148; &#246;           > 80 EA 94 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025B83EBD260, 16 bytes long.
 Data: <@&#233;&#148; &#246;           > 40 E9 94 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025B83EBD1C0, 16 bytes long.
 Data: <&#248;W&#145; &#246;           > F8 57 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025B83EBDB20, 16 bytes long.
 Data: <&#216;W&#145; &#246;           > D8 57 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025B83EBCF90, 16 bytes long.
 Data: <P &#145; &#246;           > 50 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025B83EBDBC0, 16 bytes long.
 Data: <0 &#145; &#246;           > 30 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025B83EBD4E0, 16 bytes long.
 Data: <&#224; &#145; &#246;           > E0 02 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025B83EBCF40, 16 bytes long.
 Data: <  &#145; &#246;           > 10 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025B83EBD800, 16 bytes long.
 Data: <p &#145; &#246;           > 70 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025B83EBD6C0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 8F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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