Task 38616384

Name hif2a_A18_A08_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND4342_1
Workunit 31566067
Created 17 Apr 2026, 20:09:46 UTC
Sent 17 Apr 2026, 20:10:38 UTC
Report deadline 22 Apr 2026, 20:10:38 UTC
Received 18 Apr 2026, 0:14:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610481
Run time 3 hours 59 min 42 sec
CPU time 3 hours 56 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,755.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 430.70 MB
Peak swap size 5.00 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:16:21 (15736): wrapper (7.9.26016): starting
22:16:21 (15736): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
22:16:22 (15736): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:16:22 (15736): 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 'J:\boinc\data\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 'J:\boinc\data\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
02:14:33 (15736): C:/Windows/system32/cmd.exe exited; CPU time 14216.250000
02:14:33 (15736): 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: 201556747 bytes.
Dumping objects ->
{3835301} normal block at 0x000001FF7E76A880, 48 bytes long.
 Data: <PATH=J:\boinc\da> 50 41 54 48 3D 4A 3A 5C 62 6F 69 6E 63 5C 64 61 
{3835290} normal block at 0x000001FF7E8052B0, 32 bytes long.
 Data: <HOME=J:\boinc\da> 48 4F 4D 45 3D 4A 3A 5C 62 6F 69 6E 63 5C 64 61 
{3835279} normal block at 0x000001FF7E805370, 32 bytes long.
 Data: <TMP=J:\boinc\dat> 54 4D 50 3D 4A 3A 5C 62 6F 69 6E 63 5C 64 61 74 
{3835268} normal block at 0x000001FF7E805250, 32 bytes long.
 Data: <TEMP=J:\boinc\da> 54 45 4D 50 3D 4A 3A 5C 62 6F 69 6E 63 5C 64 61 
{3835257} normal block at 0x000001FF7E804D70, 32 bytes long.
 Data: <TMPDIR=J:\boinc\> 54 4D 50 44 49 52 3D 4A 3A 5C 62 6F 69 6E 63 5C 
{3835226} normal block at 0x000001FF7CC6EF10, 48 bytes long.
 Data: <PATH=J:\boinc\da> 50 41 54 48 3D 4A 3A 5C 62 6F 69 6E 63 5C 64 61 
{3835215} normal block at 0x000001FF7CCCACB0, 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) : {3835212} normal block at 0x000001FF7CC69160, 8 bytes long.
 Data: <  &#193;|&#255;   > 00 00 C1 7C FF 01 00 00 
{3834584} normal block at 0x000001FF7CCCAFF0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001FF7CC68440, 8 bytes long.
 Data: <   ~&#255;   > 20 1B 81 7E FF 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001FF7CC72480, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FF7CC5E9E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001FF7CC73F60, 16 bytes long.
 Data: <&#184;F&#199;|&#255;           > B8 46 C7 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FF7CC73F10, 16 bytes long.
 Data: < F&#199;|&#255;           > 90 46 C7 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FF7CC6D620, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001FF7CC736A0, 16 bytes long.
 Data: <hF&#199;|&#255;           > 68 46 C7 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FF7CC73740, 16 bytes long.
 Data: <@F&#199;|&#255;           > 40 46 C7 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FF7CC73E20, 16 bytes long.
 Data: < F&#199;|&#255;           > 18 46 C7 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FF7CC73D80, 16 bytes long.
 Data: <&#240;E&#199;|&#255;           > F0 45 C7 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FF7CC6F060, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001FF7CC73650, 16 bytes long.
 Data: <H`&#197;|&#255;           > 48 60 C5 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FF7CC6D3E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001FF7CC73510, 16 bytes long.
 Data: < `&#197;|&#255;           > 20 60 C5 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FF7CC73D30, 16 bytes long.
 Data: <&#248;_&#197;|&#255;           > F8 5F C5 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FF7CC73BA0, 16 bytes long.
 Data: <&#208;_&#197;|&#255;           > D0 5F C5 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FF7CC73B50, 16 bytes long.
 Data: <&#168;_&#197;|&#255;           > A8 5F C5 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FF7CC74320, 16 bytes long.
 Data: < _&#197;|&#255;           > 80 5F C5 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FF7CC734C0, 16 bytes long.
 Data: <X_&#197;|&#255;           > 58 5F C5 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FF7CC6DCE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001FF7CC742D0, 16 bytes long.
 Data: <0_&#197;|&#255;           > 30 5F C5 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FF7CC55F30, 320 bytes long.
 Data: <&#208;B&#199;|&#255;   &#224;&#220;&#198;|&#255;   > D0 42 C7 7C FF 01 00 00 E0 DC C6 7C FF 01 00 00 
{277} normal block at 0x000001FF7CC74280, 16 bytes long.
 Data: <&#208;E&#199;|&#255;           > D0 45 C7 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FF7CC740F0, 16 bytes long.
 Data: <&#168;E&#199;|&#255;           > A8 45 C7 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FF7CC6D5C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001FF7CC73B00, 16 bytes long.
 Data: < E&#199;|&#255;           > 80 45 C7 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FF7CC6D560, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001FF7CC736F0, 16 bytes long.
 Data: <&#200;D&#199;|&#255;           > C8 44 C7 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FF7CC73EC0, 16 bytes long.
 Data: <&#160;D&#199;|&#255;           > A0 44 C7 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FF7CC74050, 16 bytes long.
 Data: <xD&#199;|&#255;           > 78 44 C7 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FF7CC739C0, 16 bytes long.
 Data: <PD&#199;|&#255;           > 50 44 C7 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FF7CC73E70, 16 bytes long.
 Data: <(D&#199;|&#255;           > 28 44 C7 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FF7CC73470, 16 bytes long.
 Data: < D&#199;|&#255;           > 00 44 C7 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FF7CC73FB0, 16 bytes long.
 Data: <&#224;&#243;&#198;|&#255;           > E0 F3 C6 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FF7CC6F3E0, 40 bytes long.
 Data: <&#176;?&#199;|&#255;    &#239;&#198;|&#255;   > B0 3F C7 7C FF 01 00 00 10 EF C6 7C FF 01 00 00 
{263} normal block at 0x000001FF7CC73600, 16 bytes long.
 Data: <&#224;C&#199;|&#255;           > E0 43 C7 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FF7CC73C40, 16 bytes long.
 Data: <&#184;C&#199;|&#255;           > B8 43 C7 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FF7CC6D140, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001FF7CC73CE0, 16 bytes long.
 Data: < C&#199;|&#255;           > 90 43 C7 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FF7CC74390, 992 bytes long.
 Data: <&#224;<&#199;|&#255;   @&#209;&#198;|&#255;   > E0 3C C7 7C FF 01 00 00 40 D1 C6 7C FF 01 00 00 
{95} normal block at 0x000001FF7CC6D7A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001FF7CC683F0, 16 bytes long.
 Data: < &#239;&#198;|&#255;           > 80 EF C6 7C FF 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001FF7CC6EF80, 40 bytes long.
 Data: <&#240;&#131;&#198;|&#255;   &#160;&#215;&#198;|&#255;   > F0 83 C6 7C FF 01 00 00 A0 D7 C6 7C FF 01 00 00 
{72} normal block at 0x000001FF7CC68D00, 16 bytes long.
 Data: < &#234;&#182;&#229;&#247;           > 80 EA B6 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FF7CC68E90, 16 bytes long.
 Data: <@&#233;&#182;&#229;&#247;           > 40 E9 B6 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FF7CC68530, 16 bytes long.
 Data: <&#248;W&#179;&#229;&#247;           > F8 57 B3 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FF7CC68AD0, 16 bytes long.
 Data: <&#216;W&#179;&#229;&#247;           > D8 57 B3 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FF7CC68CB0, 16 bytes long.
 Data: <P &#179;&#229;&#247;           > 50 04 B3 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FF7CC683A0, 16 bytes long.
 Data: <0 &#179;&#229;&#247;           > 30 04 B3 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FF7CC68350, 16 bytes long.
 Data: <&#224; &#179;&#229;&#247;           > E0 02 B3 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FF7CC68DF0, 16 bytes long.
 Data: <  &#179;&#229;&#247;           > 10 04 B3 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FF7CC68A80, 16 bytes long.
 Data: <p &#179;&#229;&#247;           > 70 04 B3 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FF7CC68F80, 16 bytes long.
 Data: < &#192;&#177;&#229;&#247;           > 18 C0 B1 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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