Task 38611150

Name hif2a_A20_A33_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND0999_0
Workunit 31563932
Created 15 Apr 2026, 16:34:35 UTC
Sent 15 Apr 2026, 16:34:46 UTC
Report deadline 20 Apr 2026, 16:34:46 UTC
Received 16 Apr 2026, 4:52:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 4 hours 8 min 16 sec
CPU time 3 hours 22 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 449.81 MB
Peak swap size 12.57 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:34:32 (5260): wrapper (7.9.26016): starting
19:34:32 (5260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A33_0.pdb
QB_A20_A33_0.xml
QB_A20_A33.inpcrd
QB_A20_A33_input.yaml
QB_A20_A33.pdb
QB_A20_A33.prmtop
QB_A20_A33_sys.xml
run.bat
run.sh
19:34:33 (5260): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:34:33 (5260): 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\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 'C:\ProgramData\BOINC\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
23:42:12 (5260): C:/Windows/system32/cmd.exe exited; CPU time 12122.343750
23:42:12 (5260): 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: 178802245 bytes.
Dumping objects ->
{3835564} normal block at 0x0000023B81D33F80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x0000023B81D33E30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x0000023B81D34140, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x0000023B81D33D50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x0000023B81D33CE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x0000023B83A67D90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x0000023B8397EDF0, 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) : {3835475} normal block at 0x0000023B81D2D320, 8 bytes long.
 Data: <  #&#130;;   > 00 00 23 82 3B 02 00 00 
{3834699} normal block at 0x0000023B83971810, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000023B81D2D280, 8 bytes long.
 Data: <0&#235;&#224; ;   > 30 EB E0 81 3B 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000023B81D20F80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023B81D22070, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000023B81D35280, 16 bytes long.
 Data: <&#168;&#251;&#210; ;           > A8 FB D2 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023B81D34C40, 16 bytes long.
 Data: < &#251;&#210; ;           > 80 FB D2 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023B81D30250, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000023B81D353C0, 16 bytes long.
 Data: <X&#251;&#210; ;           > 58 FB D2 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023B81D34A60, 16 bytes long.
 Data: <0&#251;&#210; ;           > 30 FB D2 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023B81D34BF0, 16 bytes long.
 Data: < &#251;&#210; ;           > 08 FB D2 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023B81D348D0, 16 bytes long.
 Data: <&#224;&#250;&#210; ;           > E0 FA D2 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023B81D1C3C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000023B81D34BA0, 16 bytes long.
 Data: <h&#247;&#209; ;           > 68 F7 D1 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023B81D309D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000023B81D35370, 16 bytes long.
 Data: <@&#247;&#209; ;           > 40 F7 D1 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023B81D34E70, 16 bytes long.
 Data: < &#247;&#209; ;           > 18 F7 D1 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023B81D35320, 16 bytes long.
 Data: <&#240;&#246;&#209; ;           > F0 F6 D1 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023B81D355F0, 16 bytes long.
 Data: <&#200;&#246;&#209; ;           > C8 F6 D1 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023B81D355A0, 16 bytes long.
 Data: <&#160;&#246;&#209; ;           > A0 F6 D1 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023B81D34790, 16 bytes long.
 Data: <x&#246;&#209; ;           > 78 F6 D1 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023B81D30730, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000023B81D34B00, 16 bytes long.
 Data: <P&#246;&#209; ;           > 50 F6 D1 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023B81D1F650, 320 bytes long.
 Data: < K&#211; ;   0 &#211; ;   > 00 4B D3 81 3B 02 00 00 30 07 D3 81 3B 02 00 00 
{271} normal block at 0x0000023B81D34A10, 16 bytes long.
 Data: <&#192;&#250;&#210; ;           > C0 FA D2 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023B81D34B50, 16 bytes long.
 Data: < &#250;&#210; ;           > 98 FA D2 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023B81D301F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000023B81D35230, 16 bytes long.
 Data: <p&#250;&#210; ;           > 70 FA D2 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023B81D306D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000023B81D35140, 16 bytes long.
 Data: <&#184;&#249;&#210; ;           > B8 F9 D2 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023B81D35500, 16 bytes long.
 Data: < &#249;&#210; ;           > 90 F9 D2 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023B81D350F0, 16 bytes long.
 Data: <h&#249;&#210; ;           > 68 F9 D2 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023B81D34970, 16 bytes long.
 Data: <@&#249;&#210; ;           > 40 F9 D2 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023B81D35550, 16 bytes long.
 Data: < &#249;&#210; ;           > 18 F9 D2 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023B81D35460, 16 bytes long.
 Data: <&#240;&#248;&#210; ;           > F0 F8 D2 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023B81D34DD0, 16 bytes long.
 Data: <p&#224;&#209; ;           > 70 E0 D1 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023B81D1E070, 40 bytes long.
 Data: <&#208;M&#211; ;    }&#166;&#131;;   > D0 4D D3 81 3B 02 00 00 90 7D A6 83 3B 02 00 00 
{257} normal block at 0x0000023B81D34D80, 16 bytes long.
 Data: <&#208;&#248;&#210; ;           > D0 F8 D2 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023B81D34E20, 16 bytes long.
 Data: <&#168;&#248;&#210; ;           > A8 F8 D2 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023B81D30AF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000023B81D35190, 16 bytes long.
 Data: < &#248;&#210; ;           > 80 F8 D2 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000023B81D2F880, 992 bytes long.
 Data: < Q&#211; ;   &#240; &#211; ;   > 90 51 D3 81 3B 02 00 00 F0 0A D3 81 3B 02 00 00 
{89} normal block at 0x0000023B81D30D30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000023B81D2CBF0, 16 bytes long.
 Data: <&#208;&#173;&#209; ;           > D0 AD D1 81 3B 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000023B81D1ADD0, 40 bytes long.
 Data: <&#240;&#203;&#210; ;   0 &#211; ;   > F0 CB D2 81 3B 02 00 00 30 0D D3 81 3B 02 00 00 
{66} normal block at 0x0000023B81D2D5A0, 16 bytes long.
 Data: < &#234;8 &#246;           > 80 EA 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023B81D2D640, 16 bytes long.
 Data: <@&#233;8 &#246;           > 40 E9 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023B81D2CB00, 16 bytes long.
 Data: <&#248;W5 &#246;           > F8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023B81D2D190, 16 bytes long.
 Data: <&#216;W5 &#246;           > D8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023B81D2D550, 16 bytes long.
 Data: <P 5 &#246;           > 50 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023B81D2D780, 16 bytes long.
 Data: <0 5 &#246;           > 30 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023B81D2C920, 16 bytes long.
 Data: <&#224; 5 &#246;           > E0 02 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023B81D2CAB0, 16 bytes long.
 Data: <  5 &#246;           > 10 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023B81D2D140, 16 bytes long.
 Data: <p 5 &#246;           > 70 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023B81D2D230, 16 bytes long.
 Data: < &#192;3 &#246;           > 18 C0 33 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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