Task 38623545

Name hif2a_A41_A38_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND0543_0
Workunit 31574139
Created 21 Apr 2026, 15:51:09 UTC
Sent 21 Apr 2026, 15:51:13 UTC
Report deadline 26 Apr 2026, 15:51:13 UTC
Received 21 Apr 2026, 21:53:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 3 hours 22 min 11 sec
CPU time 3 hours 22 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 128.40 MB
Peak swap size 12.80 GB
Peak disk usage 4.18 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
11:31:31 (9372): wrapper (7.9.26016): starting
11:31:31 (9372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A38_0.pdb
QB_A41_A38_0.xml
QB_A41_A38.inpcrd
QB_A41_A38_input.yaml
QB_A41_A38.pdb
QB_A41_A38.prmtop
QB_A41_A38_sys.xml
run.bat
run.sh
11:31:32 (9372): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:31:32 (9372): 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
14:51:53 (9372): C:/Windows/system32/cmd.exe exited; CPU time 12131.390625
14:51:53 (9372): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 158400205 bytes.
Dumping objects ->
{3835322} normal block at 0x000001E9C8C7D7E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x000001E9C8C7E180, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000001E9C8C7DF50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x000001E9C6E76990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000001E9C6E76680, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x000001E9C8CC7B80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001E9C8D246C0, 155 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) : {3835233} normal block at 0x000001E9C6E6F130, 8 bytes long.
 Data: <  :&#199;&#233;   > 00 00 3A C7 E9 01 00 00 
{3834585} normal block at 0x000001E9C8D24880, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001E9C6E6F040, 8 bytes long.
 Data: <`\&#210;&#200;&#233;   > 60 5C D2 C8 E9 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E9C6E62C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E9C6E636F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001E9C6E77360, 16 bytes long.
 Data: < }&#231;&#198;&#233;           > 88 7D E7 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E9C6E77810, 16 bytes long.
 Data: <`}&#231;&#198;&#233;           > 60 7D E7 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E9C6E728F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001E9C6E76FA0, 16 bytes long.
 Data: <8}&#231;&#198;&#233;           > 38 7D E7 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E9C6E76F00, 16 bytes long.
 Data: < }&#231;&#198;&#233;           > 10 7D E7 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E9C6E779F0, 16 bytes long.
 Data: <&#232;|&#231;&#198;&#233;           > E8 7C E7 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E9C6E779A0, 16 bytes long.
 Data: <&#192;|&#231;&#198;&#233;           > C0 7C E7 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E9C6E763E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001E9C6E76E60, 16 bytes long.
 Data: <&#248; &#230;&#198;&#233;           > F8 1F E6 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E9C6E73130, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001E9C6E77900, 16 bytes long.
 Data: <&#208; &#230;&#198;&#233;           > D0 1F E6 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E9C6E777C0, 16 bytes long.
 Data: <&#168; &#230;&#198;&#233;           > A8 1F E6 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E9C6E76E10, 16 bytes long.
 Data: <  &#230;&#198;&#233;           > 80 1F E6 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E9C6E771D0, 16 bytes long.
 Data: <X &#230;&#198;&#233;           > 58 1F E6 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E9C6E76F50, 16 bytes long.
 Data: <0 &#230;&#198;&#233;           > 30 1F E6 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E9C6E76FF0, 16 bytes long.
 Data: <  &#230;&#198;&#233;           > 08 1F E6 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E9C6E72830, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001E9C6E76B40, 16 bytes long.
 Data: <&#224; &#230;&#198;&#233;           > E0 1E E6 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E9C6E61EE0, 320 bytes long.
 Data: <@k&#231;&#198;&#233;   0(&#231;&#198;&#233;   > 40 6B E7 C6 E9 01 00 00 30 28 E7 C6 E9 01 00 00 
{276} normal block at 0x000001E9C6E77270, 16 bytes long.
 Data: <&#160;|&#231;&#198;&#233;           > A0 7C E7 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E9C6E77310, 16 bytes long.
 Data: <x|&#231;&#198;&#233;           > 78 7C E7 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E9C6E72350, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001E9C6E76DC0, 16 bytes long.
 Data: <P|&#231;&#198;&#233;           > 50 7C E7 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E9C6E72B30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001E9C6E76D70, 16 bytes long.
 Data: < {&#231;&#198;&#233;           > 98 7B E7 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E9C6E773B0, 16 bytes long.
 Data: <p{&#231;&#198;&#233;           > 70 7B E7 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E9C6E77950, 16 bytes long.
 Data: <H{&#231;&#198;&#233;           > 48 7B E7 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E9C6E76B90, 16 bytes long.
 Data: < {&#231;&#198;&#233;           > 20 7B E7 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E9C6E77860, 16 bytes long.
 Data: <&#248;z&#231;&#198;&#233;           > F8 7A E7 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E9C6E77220, 16 bytes long.
 Data: <&#208;z&#231;&#198;&#233;           > D0 7A E7 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E9C6E77180, 16 bytes long.
 Data: <&#192;d&#231;&#198;&#233;           > C0 64 E7 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E9C6E764C0, 40 bytes long.
 Data: < q&#231;&#198;&#233;    {&#204;&#200;&#233;   > 80 71 E7 C6 E9 01 00 00 80 7B CC C8 E9 01 00 00 
{262} normal block at 0x000001E9C6E76EB0, 16 bytes long.
 Data: <&#176;z&#231;&#198;&#233;           > B0 7A E7 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E9C6E776D0, 16 bytes long.
 Data: < z&#231;&#198;&#233;           > 88 7A E7 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E9C6E72D10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001E9C6E77770, 16 bytes long.
 Data: <`z&#231;&#198;&#233;           > 60 7A E7 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E9C6E77A60, 992 bytes long.
 Data: <pw&#231;&#198;&#233;    -&#231;&#198;&#233;   > 70 77 E7 C6 E9 01 00 00 10 2D E7 C6 E9 01 00 00 
{94} normal block at 0x000001E9C6E72AD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001E9C6E6EFF0, 16 bytes long.
 Data: <pc&#231;&#198;&#233;           > 70 63 E7 C6 E9 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E9C6E76370, 40 bytes long.
 Data: <&#240;&#239;&#230;&#198;&#233;   &#208;*&#231;&#198;&#233;   > F0 EF E6 C6 E9 01 00 00 D0 2A E7 C6 E9 01 00 00 
{71} normal block at 0x000001E9C6E6F6D0, 16 bytes long.
 Data: < &#234;&#193; &#247;           > 80 EA C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E9C6E6F090, 16 bytes long.
 Data: <@&#233;&#193; &#247;           > 40 E9 C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E9C6E6F400, 16 bytes long.
 Data: <&#248;W&#190; &#247;           > F8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E9C6E6EFA0, 16 bytes long.
 Data: <&#216;W&#190; &#247;           > D8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E9C6E6EEB0, 16 bytes long.
 Data: <P &#190; &#247;           > 50 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E9C6E6ED20, 16 bytes long.
 Data: <0 &#190; &#247;           > 30 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E9C6E6EE10, 16 bytes long.
 Data: <&#224; &#190; &#247;           > E0 02 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E9C6E6EE60, 16 bytes long.
 Data: <  &#190; &#247;           > 10 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E9C6E6F0E0, 16 bytes long.
 Data: <p &#190; &#247;           > 70 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E9C6E6F770, 16 bytes long.
 Data: < &#192;&#188; &#247;           > 18 C0 BC 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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