Task 38622435

Name p38_2_A08_A31_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND4163_1
Workunit 31573132
Created 20 Apr 2026, 18:02:57 UTC
Sent 20 Apr 2026, 18:03:08 UTC
Report deadline 25 Apr 2026, 18:03:08 UTC
Received 21 Apr 2026, 8:44:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652062
Run time 7 hours 23 min 56 sec
CPU time 7 hours 23 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,131.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.63 MB
Peak swap size 18.91 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
03:33:57 (27876): wrapper (7.9.26016): starting
03:33:57 (27876): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A31_0.pdb
QB_A08_A31_0.xml
QB_A08_A31.inpcrd
QB_A08_A31_input.yaml
QB_A08_A31.pdb
QB_A08_A31.prmtop
QB_A08_A31_sys.xml
run.bat
run.sh
03:33:59 (27876): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:33:59 (27876): 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:\Boinc\004\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:\Boinc\004\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
10:43:09 (27876): C:/Windows/system32/cmd.exe exited; CPU time 26636.546875
10:43:09 (27876): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 774490447 bytes.
Dumping objects ->
{3835279} normal block at 0x000001E501F87DA0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835268} normal block at 0x000001E503E92C70, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835257} normal block at 0x000001E503E93690, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835246} normal block at 0x000001E503E936F0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835235} normal block at 0x000001E503E93C30, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835204} normal block at 0x000001E501F87FD0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835193} normal block at 0x000001E501FADE20, 140 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) : {3835190} normal block at 0x000001E501F583F0, 8 bytes long.
 Data: <  &#239; &#229;   > 00 00 EF 01 E5 01 00 00 
{3834554} normal block at 0x000001E501FAF680, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001E501F58350, 8 bytes long.
 Data: <`&&#234; &#229;   > 60 26 EA 03 E5 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001E501F5E020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E501F4AC10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001E501F64370, 16 bytes long.
 Data: < S&#246; &#229;           > 88 53 F6 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E501F64B40, 16 bytes long.
 Data: <`S&#246; &#229;           > 60 53 F6 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E501F5EDA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001E501F64320, 16 bytes long.
 Data: <8S&#246; &#229;           > 38 53 F6 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E501F64780, 16 bytes long.
 Data: < S&#246; &#229;           > 10 53 F6 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E501F644B0, 16 bytes long.
 Data: <&#232;R&#246; &#229;           > E8 52 F6 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E501F645F0, 16 bytes long.
 Data: <&#192;R&#246; &#229;           > C0 52 F6 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E501F5CED0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001E501F642D0, 16 bytes long.
 Data: <(&#204;&#244; &#229;           > 28 CC F4 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E501F5EEC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001E501F64280, 16 bytes long.
 Data: < &#204;&#244; &#229;           > 00 CC F4 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E501F641E0, 16 bytes long.
 Data: <&#216;&#203;&#244; &#229;           > D8 CB F4 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E501F64140, 16 bytes long.
 Data: <&#176;&#203;&#244; &#229;           > B0 CB F4 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E501F640A0, 16 bytes long.
 Data: < &#203;&#244; &#229;           > 88 CB F4 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E501F64960, 16 bytes long.
 Data: <`&#203;&#244; &#229;           > 60 CB F4 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E501F64F50, 16 bytes long.
 Data: <8&#203;&#244; &#229;           > 38 CB F4 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E501F5E620, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001E501F640F0, 16 bytes long.
 Data: < &#203;&#244; &#229;           > 10 CB F4 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E501F4CB10, 320 bytes long.
 Data: <&#240;@&#246; &#229;    &#230;&#245; &#229;   > F0 40 F6 01 E5 01 00 00 20 E6 F5 01 E5 01 00 00 
{270} normal block at 0x000001E501F646E0, 16 bytes long.
 Data: <&#160;R&#246; &#229;           > A0 52 F6 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E501F64690, 16 bytes long.
 Data: <xR&#246; &#229;           > 78 52 F6 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E501F5EE60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001E501F64C80, 16 bytes long.
 Data: <PR&#246; &#229;           > 50 52 F6 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E501F5E920, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001E501F64500, 16 bytes long.
 Data: < Q&#246; &#229;           > 98 51 F6 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E501F64F00, 16 bytes long.
 Data: <pQ&#246; &#229;           > 70 51 F6 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E501F64A50, 16 bytes long.
 Data: <HQ&#246; &#229;           > 48 51 F6 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E501F64FF0, 16 bytes long.
 Data: < Q&#246; &#229;           > 20 51 F6 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E501F64910, 16 bytes long.
 Data: <&#248;P&#246; &#229;           > F8 50 F6 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E501F64190, 16 bytes long.
 Data: <&#208;P&#246; &#229;           > D0 50 F6 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E501F64870, 16 bytes long.
 Data: <p&#209;&#245; &#229;           > 70 D1 F5 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E501F5D170, 40 bytes long.
 Data: <pH&#246; &#229;   &#208; &#248; &#229;   > 70 48 F6 01 E5 01 00 00 D0 7F F8 01 E5 01 00 00 
{256} normal block at 0x000001E501F64820, 16 bytes long.
 Data: <&#176;P&#246; &#229;           > B0 50 F6 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E501F64A00, 16 bytes long.
 Data: < P&#246; &#229;           > 88 50 F6 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E501F5E5C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001E501F64730, 16 bytes long.
 Data: <`P&#246; &#229;           > 60 50 F6 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001E501F65060, 992 bytes long.
 Data: <0G&#246; &#229;   &#192;&#229;&#245; &#229;   > 30 47 F6 01 E5 01 00 00 C0 E5 F5 01 E5 01 00 00 
{88} normal block at 0x000001E501F5E9E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001E501F58120, 16 bytes long.
 Data: <&#160;&#211;&#245; &#229;           > A0 D3 F5 01 E5 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001E501F5D3A0, 40 bytes long.
 Data: <  &#245; &#229;   &#224;&#233;&#245; &#229;   > 20 81 F5 01 E5 01 00 00 E0 E9 F5 01 E5 01 00 00 
{65} normal block at 0x000001E501F58D00, 16 bytes long.
 Data: < &#234;[&#134;&#246;           > 80 EA 5B 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E501F58FD0, 16 bytes long.
 Data: <@&#233;[&#134;&#246;           > 40 E9 5B 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E501F58760, 16 bytes long.
 Data: <&#248;WX&#134;&#246;           > F8 57 58 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E501F58C10, 16 bytes long.
 Data: <&#216;WX&#134;&#246;           > D8 57 58 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E501F585D0, 16 bytes long.
 Data: <P X&#134;&#246;           > 50 04 58 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E501F58710, 16 bytes long.
 Data: <0 X&#134;&#246;           > 30 04 58 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E501F58260, 16 bytes long.
 Data: <&#224; X&#134;&#246;           > E0 02 58 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E501F58210, 16 bytes long.
 Data: <  X&#134;&#246;           > 10 04 58 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E501F580D0, 16 bytes long.
 Data: <p X&#134;&#246;           > 70 04 58 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E501F58E40, 16 bytes long.
 Data: < &#192;V&#134;&#246;           > 18 C0 56 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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