Task 38625916

Name p38_2_A31_A11_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND8041_0
Workunit 31576045
Created 24 Apr 2026, 5:06:21 UTC
Sent 24 Apr 2026, 5:06:24 UTC
Report deadline 29 Apr 2026, 5:06:24 UTC
Received 24 Apr 2026, 18:53:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619022
Run time 8 hours 16 min 36 sec
CPU time 8 hours 16 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,334.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 682.39 MB
Peak swap size 6.98 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:09:29 (13044): wrapper (7.9.26016): starting
03:09:29 (13044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A11_0.pdb
QB_A31_A11_0.xml
QB_A31_A11.inpcrd
QB_A31_A11_input.yaml
QB_A31_A11.pdb
QB_A31_A11.prmtop
QB_A31_A11_sys.xml
run.bat
run.sh
03:09:32 (13044): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:09:32 (13044): 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\1\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\1\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
11:52:35 (13044): C:/Windows/system32/cmd.exe exited; CPU time 29796.359375
11:52:35 (13044): 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: 373526653 bytes.
Dumping objects ->
{3835310} normal block at 0x000001956E39C890, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x000001956C6F4D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000001956C6F4BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x000001956C6F4B50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001956C6F4CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x000001956E3E8690, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001956E3FF360, 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) : {3835221} normal block at 0x000001956C6EDD60, 8 bytes long.
 Data: <  kl&#149;   > 00 00 6B 6C 95 01 00 00 
{3834573} normal block at 0x000001956E3FFA40, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001956C6EDC70, 8 bytes long.
 Data: <&#208;&#214;ml&#149;   > D0 D6 6D 6C 95 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001956C6E1250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001956C6E1A10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001956C6F5C50, 16 bytes long.
 Data: <&#200;fol&#149;           > C8 66 6F 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001956C6F5750, 16 bytes long.
 Data: <&#160;fol&#149;           > A0 66 6F 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001956C6F1750, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001956C6F5610, 16 bytes long.
 Data: <xfol&#149;           > 78 66 6F 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001956C6F5E80, 16 bytes long.
 Data: <Pfol&#149;           > 50 66 6F 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001956C6F5BB0, 16 bytes long.
 Data: <(fol&#149;           > 28 66 6F 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001956C6F5480, 16 bytes long.
 Data: < fol&#149;           > 00 66 6F 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001956C6F4DF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001956C6F61F0, 16 bytes long.
 Data: <(&#242;ml&#149;           > 28 F2 6D 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001956C6F0C70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001956C6F5930, 16 bytes long.
 Data: < &#242;ml&#149;           > 00 F2 6D 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001956C6F5430, 16 bytes long.
 Data: <&#216;&#241;ml&#149;           > D8 F1 6D 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001956C6F58E0, 16 bytes long.
 Data: <&#176;&#241;ml&#149;           > B0 F1 6D 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001956C6F6150, 16 bytes long.
 Data: < &#241;ml&#149;           > 88 F1 6D 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001956C6F5E30, 16 bytes long.
 Data: <`&#241;ml&#149;           > 60 F1 6D 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001956C6F62E0, 16 bytes long.
 Data: <8&#241;ml&#149;           > 38 F1 6D 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001956C6F1330, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001956C6F5890, 16 bytes long.
 Data: < &#241;ml&#149;           > 10 F1 6D 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001956C6DF110, 320 bytes long.
 Data: < Xol&#149;   0 ol&#149;   > 90 58 6F 6C 95 01 00 00 30 13 6F 6C 95 01 00 00 
{275} normal block at 0x000001956C6F5520, 16 bytes long.
 Data: <&#224;eol&#149;           > E0 65 6F 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001956C6F5AC0, 16 bytes long.
 Data: <&#184;eol&#149;           > B8 65 6F 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001956C6F0910, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001956C6F5B10, 16 bytes long.
 Data: < eol&#149;           > 90 65 6F 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001956C6F0D30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001956C6F6100, 16 bytes long.
 Data: <&#216;dol&#149;           > D8 64 6F 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001956C6F5A20, 16 bytes long.
 Data: <&#176;dol&#149;           > B0 64 6F 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001956C6F5840, 16 bytes long.
 Data: < dol&#149;           > 88 64 6F 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001956C6F5C00, 16 bytes long.
 Data: <`dol&#149;           > 60 64 6F 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001956C6F5B60, 16 bytes long.
 Data: <8dol&#149;           > 38 64 6F 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001956C6F61A0, 16 bytes long.
 Data: < dol&#149;           > 10 64 6F 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001956C6F5980, 16 bytes long.
 Data: <&#208;Nol&#149;           > D0 4E 6F 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001956C6F4ED0, 40 bytes long.
 Data: < Yol&#149;    &#134;>n&#149;   > 80 59 6F 6C 95 01 00 00 90 86 3E 6E 95 01 00 00 
{261} normal block at 0x000001956C6F6330, 16 bytes long.
 Data: <&#240;col&#149;           > F0 63 6F 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001956C6F5D40, 16 bytes long.
 Data: <&#200;col&#149;           > C8 63 6F 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001956C6F0CD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001956C6F59D0, 16 bytes long.
 Data: <&#160;col&#149;           > A0 63 6F 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001956C6F63A0, 992 bytes long.
 Data: <&#208;Yol&#149;   &#208; ol&#149;   > D0 59 6F 6C 95 01 00 00 D0 0C 6F 6C 95 01 00 00 
{93} normal block at 0x000001956C6F0A30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001956C6ED270, 16 bytes long.
 Data: <0&#210;ml&#149;           > 30 D2 6D 6C 95 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001956C6DD230, 40 bytes long.
 Data: <p&#210;nl&#149;   0 ol&#149;   > 70 D2 6E 6C 95 01 00 00 30 0A 6F 6C 95 01 00 00 
{70} normal block at 0x000001956C6EDB80, 16 bytes long.
 Data: < &#234;B&#211;&#247;           > 80 EA 42 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001956C6EDCC0, 16 bytes long.
 Data: <@&#233;B&#211;&#247;           > 40 E9 42 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001956C6ED450, 16 bytes long.
 Data: <&#248;W?&#211;&#247;           > F8 57 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001956C6EDA90, 16 bytes long.
 Data: <&#216;W?&#211;&#247;           > D8 57 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001956C6EDB30, 16 bytes long.
 Data: <P ?&#211;&#247;           > 50 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001956C6ED1D0, 16 bytes long.
 Data: <0 ?&#211;&#247;           > 30 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001956C6ED8B0, 16 bytes long.
 Data: <&#224; ?&#211;&#247;           > E0 02 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001956C6ED900, 16 bytes long.
 Data: <  ?&#211;&#247;           > 10 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001956C6EDD10, 16 bytes long.
 Data: <p ?&#211;&#247;           > 70 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001956C6ED4A0, 16 bytes long.
 Data: < &#192;=&#211;&#247;           > 18 C0 3D D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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