Task 38635732

Name p38_3_A26_A08_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-1-6-RND7199_1
Workunit 31584112
Created 28 Apr 2026, 17:45:37 UTC
Sent 28 Apr 2026, 17:45:46 UTC
Report deadline 3 May 2026, 17:45:46 UTC
Received 29 Apr 2026, 4:09:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 88340
Run time 8 hours 4 min 32 sec
CPU time 7 hours 54 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.89 MB
Peak swap size 6.84 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:04:38 (7300): wrapper (7.9.26016): starting
21:04:38 (7300): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
21:04:39 (7300): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:04:39 (7300): 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
05:08:06 (7300): C:/Windows/system32/cmd.exe exited; CPU time 28491.031250
05:08:06 (7300): 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: 367345271 bytes.
Dumping objects ->
{3835307} normal block at 0x000001654F52C500, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x000001654D844830, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x000001654D8447C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835274} normal block at 0x000001654D844750, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x000001654D8448A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835232} normal block at 0x000001654F57A4B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000001654F58EB80, 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) : {3835218} normal block at 0x000001654D83D7F0, 8 bytes long.
 Data: <  &#200;Me   > 00 00 C8 4D 65 01 00 00 
{3834571} normal block at 0x000001654F58E550, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001654D83D750, 8 bytes long.
 Data: < C]Oe   > 90 43 5D 4F 65 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001654D8309D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001654D831910, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001654D845AD0, 16 bytes long.
 Data: <&#200;b&#132;Me           > C8 62 84 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001654D845530, 16 bytes long.
 Data: <&#160;b&#132;Me           > A0 62 84 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001654D8406D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001654D845800, 16 bytes long.
 Data: <xb&#132;Me           > 78 62 84 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001654D8452B0, 16 bytes long.
 Data: <Pb&#132;Me           > 50 62 84 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001654D8457B0, 16 bytes long.
 Data: <(b&#132;Me           > 28 62 84 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001654D845990, 16 bytes long.
 Data: < b&#132;Me           > 00 62 84 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001654D8443D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001654D8454E0, 16 bytes long.
 Data: < &#237;&#130;Me           > 18 ED 82 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001654D840AF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001654D845940, 16 bytes long.
 Data: <&#240;&#236;&#130;Me           > F0 EC 82 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001654D845440, 16 bytes long.
 Data: <&#200;&#236;&#130;Me           > C8 EC 82 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001654D845D00, 16 bytes long.
 Data: <&#160;&#236;&#130;Me           > A0 EC 82 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001654D845620, 16 bytes long.
 Data: <x&#236;&#130;Me           > 78 EC 82 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001654D845DA0, 16 bytes long.
 Data: <P&#236;&#130;Me           > 50 EC 82 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001654D8458F0, 16 bytes long.
 Data: <(&#236;&#130;Me           > 28 EC 82 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001654D840A90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001654D845170, 16 bytes long.
 Data: < &#236;&#130;Me           > 00 EC 82 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001654D82EC00, 320 bytes long.
 Data: <pQ&#132;Me     &#132;Me   > 70 51 84 4D 65 01 00 00 90 0A 84 4D 65 01 00 00 
{274} normal block at 0x000001654D845D50, 16 bytes long.
 Data: <&#224;a&#132;Me           > E0 61 84 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001654D845F30, 16 bytes long.
 Data: <&#184;a&#132;Me           > B8 61 84 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001654D840670, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001654D845EE0, 16 bytes long.
 Data: < a&#132;Me           > 90 61 84 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001654D840610, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001654D845E90, 16 bytes long.
 Data: <&#216;`&#132;Me           > D8 60 84 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001654D8453F0, 16 bytes long.
 Data: <&#176;`&#132;Me           > B0 60 84 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001654D845120, 16 bytes long.
 Data: < `&#132;Me           > 88 60 84 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001654D8450D0, 16 bytes long.
 Data: <``&#132;Me           > 60 60 84 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001654D8451C0, 16 bytes long.
 Data: <8`&#132;Me           > 38 60 84 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001654D8453A0, 16 bytes long.
 Data: < `&#132;Me           > 10 60 84 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001654D845710, 16 bytes long.
 Data: <&#208;J&#132;Me           > D0 4A 84 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001654D844AD0, 40 bytes long.
 Data: < W&#132;Me   &#176;&#164;WOe   > 10 57 84 4D 65 01 00 00 B0 A4 57 4F 65 01 00 00 
{260} normal block at 0x000001654D845C10, 16 bytes long.
 Data: <&#240;_&#132;Me           > F0 5F 84 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001654D845350, 16 bytes long.
 Data: <&#200;_&#132;Me           > C8 5F 84 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001654D840730, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001654D845080, 16 bytes long.
 Data: <&#160;_&#132;Me           > A0 5F 84 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001654D845FA0, 992 bytes long.
 Data: < P&#132;Me   0 &#132;Me   > 80 50 84 4D 65 01 00 00 30 07 84 4D 65 01 00 00 
{92} normal block at 0x000001654D8404F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001654D83D3E0, 16 bytes long.
 Data: <  &#131;Me           > 00 02 83 4D 65 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001654D830200, 40 bytes long.
 Data: <&#224;&#211;&#131;Me   &#240; &#132;Me   > E0 D3 83 4D 65 01 00 00 F0 04 84 4D 65 01 00 00 
{69} normal block at 0x000001654D83D700, 16 bytes long.
 Data: < &#234;&#220; &#247;           > 80 EA DC 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001654D83DB10, 16 bytes long.
 Data: <@&#233;&#220; &#247;           > 40 E9 DC 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001654D83D200, 16 bytes long.
 Data: <&#248;W&#217; &#247;           > F8 57 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001654D83CCB0, 16 bytes long.
 Data: <&#216;W&#217; &#247;           > D8 57 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001654D83D890, 16 bytes long.
 Data: <P &#217; &#247;           > 50 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001654D83CD00, 16 bytes long.
 Data: <0 &#217; &#247;           > 30 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001654D83D8E0, 16 bytes long.
 Data: <&#224; &#217; &#247;           > E0 02 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001654D83CDA0, 16 bytes long.
 Data: <  &#217; &#247;           > 10 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001654D83D020, 16 bytes long.
 Data: <p &#217; &#247;           > 70 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001654D83D250, 16 bytes long.
 Data: < &#192;&#215; &#247;           > 18 C0 D7 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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