Task 38623641

Name hif2a_A27_A12_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND0561_0
Workunit 31574221
Created 21 Apr 2026, 18:38:23 UTC
Sent 21 Apr 2026, 18:38:33 UTC
Report deadline 26 Apr 2026, 18:38:33 UTC
Received 21 Apr 2026, 20:36:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 593616
Run time 1 hours 57 min 19 sec
CPU time 1 hours 56 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,505.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 462.36 MB
Peak swap size 6.52 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:39:51 (41152): wrapper (7.9.26016): starting
03:39:51 (41152): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A12_0.pdb
QB_A27_A12_0.xml
QB_A27_A12.inpcrd
QB_A27_A12_input.yaml
QB_A27_A12.pdb
QB_A27_A12.prmtop
QB_A27_A12_sys.xml
run.bat
run.sh
03:39:52 (41152): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:39:52 (41152): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' &#130;&#205;&#129;A&#147;&#224;&#149;&#148;&#131;R&#131;}&#131;&#147;&#131;h&#130;&#220;&#130;&#189;&#130;&#205;&#138;O&#149;&#148;&#131;R&#131;}&#131;&#147;&#131;h&#129;A
&#145;&#128;&#141;&#236;&#137;&#194;&#148;\&#130;&#200;&#131;v&#131;&#141;&#131;O&#131;&#137;&#131;&#128;&#130;&#220;&#130;&#189;&#130;&#205;&#131;o&#131;b&#131;` &#131;t&#131;@&#131;C&#131;&#139;&#130;&#198;&#130;&#181;&#130;&#196;&#148;F&#142;&#175;&#130;&#179;&#130;&#234;&#130;&#196;&#130;&#162;&#130;&#220;&#130;&#185;&#130;&#241;&#129;B
  WARNING: The script pyaml.exe is installed in 'D:\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 'D:\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
05:36:29 (41152): C:/Windows/system32/cmd.exe exited; CPU time 7016.937500
05:36:29 (41152): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 106380183 bytes.
Dumping objects ->
{3835325} normal block at 0x000002629CE91020, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835314} normal block at 0x000002629CE90D10, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x000002629CE90FB0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835292} normal block at 0x000002629CE90A70, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x000002629CE90DF0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835250} normal block at 0x000002629CF87720, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835237} normal block at 0x000002629AF1E460, 8 bytes long.
 Data: <    b   > 00 00 EF 9A 62 02 00 00 
{3834073} normal block at 0x000002629AF1DBA0, 8 bytes long.
 Data: < &#221;  b   > 90 DD F0 9A 62 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002629AF11820, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002629AF12870, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000002629AF270E0, 16 bytes long.
 Data: <&#184;u  b           > B8 75 F2 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002629AF26730, 16 bytes long.
 Data: < u  b           > 90 75 F2 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002629AF20BC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000002629AF26690, 16 bytes long.
 Data: <hu  b           > 68 75 F2 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002629AF266E0, 16 bytes long.
 Data: <@u  b           > 40 75 F2 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002629AF26EB0, 16 bytes long.
 Data: < u  b           > 18 75 F2 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002629AF26D20, 16 bytes long.
 Data: < t  b           > F0 74 F2 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002629AF220D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000002629AF26550, 16 bytes long.
 Data: <(   b           > 28 0E F1 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002629AF20B60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000002629AF269B0, 16 bytes long.
 Data: <    b           > 00 0E F1 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002629AF26CD0, 16 bytes long.
 Data: <&#216;   b           > D8 0D F1 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002629AF26E60, 16 bytes long.
 Data: <&#176;   b           > B0 0D F1 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002629AF26B40, 16 bytes long.
 Data: <    b           > 88 0D F1 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002629AF26640, 16 bytes long.
 Data: <`   b           > 60 0D F1 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002629AF26500, 16 bytes long.
 Data: <8   b           > 38 0D F1 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002629AF20B00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000002629AF26C80, 16 bytes long.
 Data: <    b           > 10 0D F1 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002629AF10D10, 320 bytes long.
 Data: < l  b       b   > 80 6C F2 9A 62 02 00 00 00 0B F2 9A 62 02 00 00 
{280} normal block at 0x000002629AF27040, 16 bytes long.
 Data: <&#208;t  b           > D0 74 F2 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002629AF26C30, 16 bytes long.
 Data: <&#168;t  b           > A8 74 F2 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002629AF20920, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000002629AF26AF0, 16 bytes long.
 Data: < t  b           > 80 74 F2 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002629AF20E60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000002629AF265F0, 16 bytes long.
 Data: <&#200;s  b           > C8 73 F2 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002629AF26E10, 16 bytes long.
 Data: < s  b           > A0 73 F2 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002629AF26D70, 16 bytes long.
 Data: <xs  b           > 78 73 F2 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002629AF26DC0, 16 bytes long.
 Data: <Ps  b           > 50 73 F2 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002629AF26370, 16 bytes long.
 Data: <(s  b           > 28 73 F2 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002629AF26320, 16 bytes long.
 Data: < s  b           > 00 73 F2 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002629AF262D0, 16 bytes long.
 Data: <@!  b           > 40 21 F2 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002629AF22140, 40 bytes long.
 Data: <&#208;b  b    w  b   > D0 62 F2 9A 62 02 00 00 20 77 F8 9C 62 02 00 00 
{266} normal block at 0x000002629AF264B0, 16 bytes long.
 Data: < r  b           > E0 72 F2 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002629AF26460, 16 bytes long.
 Data: <&#184;r  b           > B8 72 F2 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002629AF20DA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000002629AF26780, 16 bytes long.
 Data: < r  b           > 90 72 F2 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002629AF27290, 992 bytes long.
 Data: < g  b       b   > 80 67 F2 9A 62 02 00 00 A0 0D F2 9A 62 02 00 00 
{98} normal block at 0x000002629AF20500, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000002629AF1E8C0, 16 bytes long.
 Data: <    b           > F0 1F F2 9A 62 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002629AF21FF0, 40 bytes long.
 Data: <&#192;   b       b   > C0 E8 F1 9A 62 02 00 00 00 05 F2 9A 62 02 00 00 
{73} normal block at 0x000002629AF1E1E0, 16 bytes long.
 Data: <   j            > 80 EA EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002629AF1E280, 16 bytes long.
 Data: <@  j            > 40 E9 EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002629AF1DBF0, 16 bytes long.
 Data: < W j            > F8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002629AF1E730, 16 bytes long.
 Data: <&#216;W j            > D8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002629AF1E3C0, 16 bytes long.
 Data: <P  j            > 50 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002629AF1E2D0, 16 bytes long.
 Data: <0  j            > 30 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002629AF1E690, 16 bytes long.
 Data: <   j            > E0 02 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002629AF1E370, 16 bytes long.
 Data: <   j            > 10 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002629AF1E640, 16 bytes long.
 Data: <p  j            > 70 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002629AF1DB50, 16 bytes long.
 Data: < &#192; j            > 18 C0 E7 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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