Task 38621274

Name p38_2_A27_A17_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND9785_0
Workunit 31572162
Created 20 Apr 2026, 8:41:17 UTC
Sent 20 Apr 2026, 8:41:23 UTC
Report deadline 25 Apr 2026, 8:41:23 UTC
Received 21 Apr 2026, 0:38:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644191
Run time 6 hours 55 min 45 sec
CPU time 6 hours 54 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,721.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 650.97 MB
Peak swap size 3.71 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:43:02 (3284): wrapper (7.9.26016): starting
19:43:02 (3284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A17_0.pdb
QB_A27_A17_0.xml
QB_A27_A17.inpcrd
QB_A27_A17_input.yaml
QB_A27_A17.pdb
QB_A27_A17.prmtop
QB_A27_A17_sys.xml
run.bat
run.sh
19:43:03 (3284): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:43:03 (3284): 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\2\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\2\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
02:37:49 (3284): C:/Windows/system32/cmd.exe exited; CPU time 24847.375000
02:37:49 (3284): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 337206763 bytes.
Dumping objects ->
{3835298} normal block at 0x000001FAF7865680, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000001FAF7865530, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001FAF78654C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x000001FAF7865290, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001FAF7865840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x000001FAF94267F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001FAF94847B0, 235 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) : {3835209} normal block at 0x000001FAF785DE90, 8 bytes long.
 Data: <   &#247;&#250;   > 00 00 81 F7 FA 01 00 00 
{3834587} normal block at 0x000001FAF78650A0, 235 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 0x000001FAF785DE40, 8 bytes long.
 Data: < &#219;&#132;&#247;&#250;   > 20 DB 84 F7 FA 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001FAF7851050, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FAF78526C0, 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 0x000001FAF7866880, 16 bytes long.
 Data: < q&#134;&#247;&#250;           > 18 71 86 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FAF7865F20, 16 bytes long.
 Data: <&#240;p&#134;&#247;&#250;           > F0 70 86 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FAF785FA50, 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 0x000001FAF7865E80, 16 bytes long.
 Data: <&#200;p&#134;&#247;&#250;           > C8 70 86 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FAF7866470, 16 bytes long.
 Data: <&#160;p&#134;&#247;&#250;           > A0 70 86 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FAF7866060, 16 bytes long.
 Data: <xp&#134;&#247;&#250;           > 78 70 86 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FAF78666A0, 16 bytes long.
 Data: <Pp&#134;&#247;&#250;           > 50 70 86 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FAF7865760, 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 0x000001FAF7866010, 16 bytes long.
 Data: <x-&#133;&#247;&#250;           > 78 2D 85 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FAF785F9F0, 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 0x000001FAF7866150, 16 bytes long.
 Data: <P-&#133;&#247;&#250;           > 50 2D 85 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FAF7865E30, 16 bytes long.
 Data: <(-&#133;&#247;&#250;           > 28 2D 85 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FAF78667E0, 16 bytes long.
 Data: < -&#133;&#247;&#250;           > 00 2D 85 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FAF7866D80, 16 bytes long.
 Data: <&#216;,&#133;&#247;&#250;           > D8 2C 85 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FAF7866970, 16 bytes long.
 Data: <&#176;,&#133;&#247;&#250;           > B0 2C 85 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FAF7866CE0, 16 bytes long.
 Data: < ,&#133;&#247;&#250;           > 88 2C 85 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FAF785FD50, 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 0x000001FAF7866830, 16 bytes long.
 Data: <`,&#133;&#247;&#250;           > 60 2C 85 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FAF7852C60, 320 bytes long.
 Data: <0h&#134;&#247;&#250;   P&#253;&#133;&#247;&#250;   > 30 68 86 F7 FA 01 00 00 50 FD 85 F7 FA 01 00 00 
{275} normal block at 0x000001FAF7866C90, 16 bytes long.
 Data: <0p&#134;&#247;&#250;           > 30 70 86 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FAF7866A10, 16 bytes long.
 Data: < p&#134;&#247;&#250;           > 08 70 86 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FAF785F990, 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 0x000001FAF7866C40, 16 bytes long.
 Data: <&#224;o&#134;&#247;&#250;           > E0 6F 86 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FAF78601D0, 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 0x000001FAF7866A60, 16 bytes long.
 Data: <(o&#134;&#247;&#250;           > 28 6F 86 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FAF7866790, 16 bytes long.
 Data: < o&#134;&#247;&#250;           > 00 6F 86 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FAF7866B00, 16 bytes long.
 Data: <&#216;n&#134;&#247;&#250;           > D8 6E 86 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FAF7866BF0, 16 bytes long.
 Data: <&#176;n&#134;&#247;&#250;           > B0 6E 86 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FAF7866650, 16 bytes long.
 Data: < n&#134;&#247;&#250;           > 88 6E 86 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FAF7866D30, 16 bytes long.
 Data: <`n&#134;&#247;&#250;           > 60 6E 86 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FAF7866740, 16 bytes long.
 Data: <&#208;W&#134;&#247;&#250;           > D0 57 86 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FAF78657D0, 40 bytes long.
 Data: <@g&#134;&#247;&#250;   &#240;gB&#249;&#250;   > 40 67 86 F7 FA 01 00 00 F0 67 42 F9 FA 01 00 00 
{261} normal block at 0x000001FAF7866BA0, 16 bytes long.
 Data: <@n&#134;&#247;&#250;           > 40 6E 86 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FAF78665B0, 16 bytes long.
 Data: < n&#134;&#247;&#250;           > 18 6E 86 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FAF785F8D0, 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 0x000001FAF78661A0, 16 bytes long.
 Data: <&#240;m&#134;&#247;&#250;           > F0 6D 86 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FAF7866DF0, 992 bytes long.
 Data: <&#160;a&#134;&#247;&#250;   &#208;&#248;&#133;&#247;&#250;   > A0 61 86 F7 FA 01 00 00 D0 F8 85 F7 FA 01 00 00 
{93} normal block at 0x000001FAF785FC90, 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 0x000001FAF785D800, 16 bytes long.
 Data: <@&#231;&#132;&#247;&#250;           > 40 E7 84 F7 FA 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001FAF784E740, 40 bytes long.
 Data: < &#216;&#133;&#247;&#250;    &#252;&#133;&#247;&#250;   > 00 D8 85 F7 FA 01 00 00 90 FC 85 F7 FA 01 00 00 
{70} normal block at 0x000001FAF785E2F0, 16 bytes long.
 Data: < &#234;&#169;&#183;&#247;           > 80 EA A9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FAF785E430, 16 bytes long.
 Data: <@&#233;&#169;&#183;&#247;           > 40 E9 A9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FAF785D580, 16 bytes long.
 Data: <&#248;W&#166;&#183;&#247;           > F8 57 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FAF785E4D0, 16 bytes long.
 Data: <&#216;W&#166;&#183;&#247;           > D8 57 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FAF785DC10, 16 bytes long.
 Data: <P &#166;&#183;&#247;           > 50 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FAF785D8A0, 16 bytes long.
 Data: <0 &#166;&#183;&#247;           > 30 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FAF785E3E0, 16 bytes long.
 Data: <&#224; &#166;&#183;&#247;           > E0 02 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FAF785E0C0, 16 bytes long.
 Data: <  &#166;&#183;&#247;           > 10 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FAF785D670, 16 bytes long.
 Data: <p &#166;&#183;&#247;           > 70 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FAF785D620, 16 bytes long.
 Data: < &#192;&#164;&#183;&#247;           > 18 C0 A4 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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