Task 38621583

Name p38_2_A27_A18_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND1257_0
Workunit 31572447
Created 20 Apr 2026, 10:23:45 UTC
Sent 20 Apr 2026, 10:23:53 UTC
Report deadline 25 Apr 2026, 10:23:53 UTC
Received 20 Apr 2026, 15:46:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 611060
Run time 2 hours 36 min 11 sec
CPU time 2 hours 28 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,583.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 754.23 MB
Peak swap size 13.21 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:10:37 (151896): wrapper (7.9.26016): starting
06:10:37 (151896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A18_0.pdb
QB_A27_A18_0.xml
QB_A27_A18.inpcrd
QB_A27_A18_input.yaml
QB_A27_A18.pdb
QB_A27_A18.prmtop
QB_A27_A18_sys.xml
run.bat
run.sh
06:10:38 (151896): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:10:38 (151896): 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
08:46:03 (151896): C:/Windows/system32/cmd.exe exited; CPU time 8902.281250
08:46:03 (151896): 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: 192070115 bytes.
Dumping objects ->
{3835510} normal block at 0x000001A6334904D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x000001A633490A10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835488} normal block at 0x000001A6334903F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835477} normal block at 0x000001A633490930, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x000001A633490460, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835435} normal block at 0x000001A6352B9180, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x000001A6352CEBB0, 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) : {3835421} normal block at 0x000001A63348DBC0, 8 bytes long.
 Data: <   5&#166;   > 00 00 03 35 A6 01 00 00 
{3834680} normal block at 0x000001A6352CEDC0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001A63348D210, 8 bytes long.
 Data: < &#216;G3&#166;   > 20 D8 47 33 A6 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001A633480FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A6334823D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001A633495D10, 16 bytes long.
 Data: <&#232;fI3&#166;           > E8 66 49 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A633495900, 16 bytes long.
 Data: <&#192;fI3&#166;           > C0 66 49 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A633491310, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001A633495590, 16 bytes long.
 Data: < fI3&#166;           > 98 66 49 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A6334959A0, 16 bytes long.
 Data: <pfI3&#166;           > 70 66 49 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A633496080, 16 bytes long.
 Data: <HfI3&#166;           > 48 66 49 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A633495C70, 16 bytes long.
 Data: < fI3&#166;           > 20 66 49 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A633490700, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001A633496030, 16 bytes long.
 Data: <h H3&#166;           > 68 08 48 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A633490C50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001A633496210, 16 bytes long.
 Data: <@ H3&#166;           > 40 08 48 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A633495860, 16 bytes long.
 Data: <  H3&#166;           > 18 08 48 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A633495CC0, 16 bytes long.
 Data: <&#240; H3&#166;           > F0 07 48 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A633496350, 16 bytes long.
 Data: <&#200; H3&#166;           > C8 07 48 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A633495C20, 16 bytes long.
 Data: <&#160; H3&#166;           > A0 07 48 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A633495B80, 16 bytes long.
 Data: <x H3&#166;           > 78 07 48 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A6334919D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001A633495810, 16 bytes long.
 Data: <P H3&#166;           > 50 07 48 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A633480750, 320 bytes long.
 Data: < XI3&#166;   &#208; I3&#166;   > 10 58 49 33 A6 01 00 00 D0 19 49 33 A6 01 00 00 
{276} normal block at 0x000001A633495DB0, 16 bytes long.
 Data: < fI3&#166;           > 00 66 49 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A633495FE0, 16 bytes long.
 Data: <&#216;eI3&#166;           > D8 65 49 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A6334912B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001A633495770, 16 bytes long.
 Data: <&#176;eI3&#166;           > B0 65 49 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A6334915B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001A633495BD0, 16 bytes long.
 Data: <&#248;dI3&#166;           > F8 64 49 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A633495F40, 16 bytes long.
 Data: <&#208;dI3&#166;           > D0 64 49 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A633495720, 16 bytes long.
 Data: <&#168;dI3&#166;           > A8 64 49 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A633496300, 16 bytes long.
 Data: < dI3&#166;           > 80 64 49 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A633495B30, 16 bytes long.
 Data: <XdI3&#166;           > 58 64 49 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A633495540, 16 bytes long.
 Data: <0dI3&#166;           > 30 64 49 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A6334957C0, 16 bytes long.
 Data: <&#176; I3&#166;           > B0 05 49 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A6334905B0, 40 bytes long.
 Data: <&#192;WI3&#166;    &#145;+5&#166;   > C0 57 49 33 A6 01 00 00 80 91 2B 35 A6 01 00 00 
{262} normal block at 0x000001A6334958B0, 16 bytes long.
 Data: < dI3&#166;           > 10 64 49 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A6334956D0, 16 bytes long.
 Data: <&#232;cI3&#166;           > E8 63 49 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A633491A90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001A633495EF0, 16 bytes long.
 Data: <&#192;cI3&#166;           > C0 63 49 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A6334963C0, 992 bytes long.
 Data: <&#240;^I3&#166;     I3&#166;   > F0 5E 49 33 A6 01 00 00 90 1A 49 33 A6 01 00 00 
{94} normal block at 0x000001A633491550, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001A63348D1C0, 16 bytes long.
 Data: <&#176;&#228;G3&#166;           > B0 E4 47 33 A6 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001A63347E4B0, 40 bytes long.
 Data: <&#192;&#209;H3&#166;   P I3&#166;   > C0 D1 48 33 A6 01 00 00 50 15 49 33 A6 01 00 00 
{71} normal block at 0x000001A63348DE40, 16 bytes long.
 Data: < &#234;&#212;(&#246;           > 80 EA D4 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A63348DFD0, 16 bytes long.
 Data: <@&#233;&#212;(&#246;           > 40 E9 D4 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A63348DC60, 16 bytes long.
 Data: <&#248;W&#209;(&#246;           > F8 57 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A63348D170, 16 bytes long.
 Data: <&#216;W&#209;(&#246;           > D8 57 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A63348DDF0, 16 bytes long.
 Data: <P &#209;(&#246;           > 50 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A63348D8F0, 16 bytes long.
 Data: <0 &#209;(&#246;           > 30 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A63348DF30, 16 bytes long.
 Data: <&#224; &#209;(&#246;           > E0 02 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A63348D760, 16 bytes long.
 Data: <  &#209;(&#246;           > 10 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A63348DF80, 16 bytes long.
 Data: <p &#209;(&#246;           > 70 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A63348D8A0, 16 bytes long.
 Data: < &#192;&#207;(&#246;           > 18 C0 CF 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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