Task 38617585

Name p38_2_A31_A11_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND6151_1
Workunit 31569212
Created 18 Apr 2026, 5:39:05 UTC
Sent 18 Apr 2026, 5:39:15 UTC
Report deadline 23 Apr 2026, 5:39:15 UTC
Received 18 Apr 2026, 23:18:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605003
Run time 4 hours 36 min 36 sec
CPU time 4 hours 36 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.61 MB
Peak swap size 13.01 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:10:35 (23120): wrapper (7.9.26016): starting
20:10:35 (23120): 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
20:10:36 (23120): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:10:36 (23120): 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\005\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\005\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
01:17:54 (23120): C:/Windows/system32/cmd.exe exited; CPU time 16596.312500
01:17:54 (23120): 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: 609954123 bytes.
Dumping objects ->
{3835647} normal block at 0x000001F283724C50, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835636} normal block at 0x000001F2853C1D30, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835625} normal block at 0x000001F2853C16D0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835614} normal block at 0x000001F2853C1CD0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835603} normal block at 0x000001F2853C0F50, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835572} normal block at 0x000001F2837247F0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835561} normal block at 0x000001F28378A5B0, 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) : {3835558} normal block at 0x000001F28371D250, 8 bytes long.
 Data: <  k&#131;&#242;   > 00 00 6B 83 F2 01 00 00 
{3834731} normal block at 0x000001F283789980, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001F28371DA20, 8 bytes long.
 Data: <p&#215;p&#131;&#242;   > 70 D7 70 83 F2 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001F283710A20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001F283711A10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001F283725570, 16 bytes long.
 Data: <xfr&#131;&#242;           > 78 66 72 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F2837261A0, 16 bytes long.
 Data: <Pfr&#131;&#242;           > 50 66 72 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F283720AA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001F283725840, 16 bytes long.
 Data: <(fr&#131;&#242;           > 28 66 72 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F283725A70, 16 bytes long.
 Data: < fr&#131;&#242;           > 00 66 72 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F283725C00, 16 bytes long.
 Data: <&#216;er&#131;&#242;           > D8 65 72 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F283726010, 16 bytes long.
 Data: <&#176;er&#131;&#242;           > B0 65 72 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F283724B00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001F283725A20, 16 bytes long.
 Data: <&#200;&#242;p&#131;&#242;           > C8 F2 70 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F283721640, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001F2837255C0, 16 bytes long.
 Data: <&#160;&#242;p&#131;&#242;           > A0 F2 70 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F283725E80, 16 bytes long.
 Data: <x&#242;p&#131;&#242;           > 78 F2 70 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F283725E30, 16 bytes long.
 Data: <P&#242;p&#131;&#242;           > 50 F2 70 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F2837259D0, 16 bytes long.
 Data: <(&#242;p&#131;&#242;           > 28 F2 70 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F283725B10, 16 bytes long.
 Data: < &#242;p&#131;&#242;           > 00 F2 70 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F283725D40, 16 bytes long.
 Data: <&#216;&#241;p&#131;&#242;           > D8 F1 70 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F283721460, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001F283725980, 16 bytes long.
 Data: <&#176;&#241;p&#131;&#242;           > B0 F1 70 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F28370F1B0, 320 bytes long.
 Data: < Yr&#131;&#242;   ` r&#131;&#242;   > 80 59 72 83 F2 01 00 00 60 14 72 83 F2 01 00 00 
{279} normal block at 0x000001F2837256B0, 16 bytes long.
 Data: < er&#131;&#242;           > 90 65 72 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F283726290, 16 bytes long.
 Data: <her&#131;&#242;           > 68 65 72 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F283720EC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001F283726100, 16 bytes long.
 Data: <@er&#131;&#242;           > 40 65 72 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F283721340, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001F283725FC0, 16 bytes long.
 Data: < dr&#131;&#242;           > 88 64 72 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F283725D90, 16 bytes long.
 Data: <`dr&#131;&#242;           > 60 64 72 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F283725930, 16 bytes long.
 Data: <8dr&#131;&#242;           > 38 64 72 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F2837260B0, 16 bytes long.
 Data: < dr&#131;&#242;           > 10 64 72 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F283725520, 16 bytes long.
 Data: <&#232;cr&#131;&#242;           > E8 63 72 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F2837257F0, 16 bytes long.
 Data: <&#192;cr&#131;&#242;           > C0 63 72 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F283725DE0, 16 bytes long.
 Data: <pKr&#131;&#242;           > 70 4B 72 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F283724B70, 40 bytes long.
 Data: <&#224;]r&#131;&#242;   &#240;Gr&#131;&#242;   > E0 5D 72 83 F2 01 00 00 F0 47 72 83 F2 01 00 00 
{265} normal block at 0x000001F283725BB0, 16 bytes long.
 Data: <&#160;cr&#131;&#242;           > A0 63 72 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F283725AC0, 16 bytes long.
 Data: <xcr&#131;&#242;           > 78 63 72 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F283721100, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001F283725F70, 16 bytes long.
 Data: <Pcr&#131;&#242;           > 50 63 72 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F283726350, 992 bytes long.
 Data: <p_r&#131;&#242;     r&#131;&#242;   > 70 5F 72 83 F2 01 00 00 00 11 72 83 F2 01 00 00 
{97} normal block at 0x000001F283720B60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001F28371D660, 16 bytes long.
 Data: <`&#229;p&#131;&#242;           > 60 E5 70 83 F2 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001F28370E560, 40 bytes long.
 Data: <`&#214;q&#131;&#242;   ` r&#131;&#242;   > 60 D6 71 83 F2 01 00 00 60 0B 72 83 F2 01 00 00 
{74} normal block at 0x000001F28371D8E0, 16 bytes long.
 Data: < &#234; &#191;&#246;           > 80 EA 90 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F28371D480, 16 bytes long.
 Data: <@&#233; &#191;&#246;           > 40 E9 90 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F28371D930, 16 bytes long.
 Data: <&#248;W &#191;&#246;           > F8 57 8D BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F28371DC00, 16 bytes long.
 Data: <&#216;W &#191;&#246;           > D8 57 8D BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F28371D7F0, 16 bytes long.
 Data: <P  &#191;&#246;           > 50 04 8D BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F28371D9D0, 16 bytes long.
 Data: <0  &#191;&#246;           > 30 04 8D BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F28371DBB0, 16 bytes long.
 Data: <&#224;  &#191;&#246;           > E0 02 8D BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F28371D7A0, 16 bytes long.
 Data: <   &#191;&#246;           > 10 04 8D BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F28371D200, 16 bytes long.
 Data: <p  &#191;&#246;           > 70 04 8D BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F28371D4D0, 16 bytes long.
 Data: < &#192;&#139;&#191;&#246;           > 18 C0 8B BF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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