Task 38622186

Name HIF2A_2_A41_A38_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND5251_1
Workunit 31572979
Created 20 Apr 2026, 14:54:59 UTC
Sent 20 Apr 2026, 14:55:05 UTC
Report deadline 25 Apr 2026, 14:55:05 UTC
Received 20 Apr 2026, 20:47:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506008
Run time 5 hours 27 min 10 sec
CPU time 3 hours 49 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,572.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 419.43 MB
Peak swap size 2.65 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:11:21 (40604): wrapper (7.9.26016): starting
16:11:21 (40604): 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
16:11:23 (40604): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:11:23 (40604): 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
21:34:32 (40604): C:/Windows/system32/cmd.exe exited; CPU time 13759.359375
21:34:32 (40604): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 323422448 bytes.
Dumping objects ->
{3835258} normal block at 0x000001EB72DE11E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x000001EB72DE1170, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001EB72DE16B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835225} normal block at 0x000001EB72DE0BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001EB72DE0ED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835183} normal block at 0x000001EB713B1590, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000001EB72F41400, 85 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) : {3835168} normal block at 0x000001EB713ACAF0, 8 bytes long.
 Data: <  &#223;r&#235;   > 00 00 DF 72 EB 01 00 00 
{3834547} normal block at 0x000001EB72F41A40, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000001EB713AD720, 8 bytes long.
 Data: <&#224;&#236;9q&#235;   > E0 EC 39 71 EB 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001EB713BB150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EB713A4CD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000001EB713B9370, 16 bytes long.
 Data: <&#200;&#154;;q&#235;           > C8 9A 3B 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EB713B8D80, 16 bytes long.
 Data: <&#160;&#154;;q&#235;           > A0 9A 3B 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EB713B43C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000001EB713B91E0, 16 bytes long.
 Data: <x&#154;;q&#235;           > 78 9A 3B 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EB713B9050, 16 bytes long.
 Data: <P&#154;;q&#235;           > 50 9A 3B 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EB713B8F60, 16 bytes long.
 Data: <(&#154;;q&#235;           > 28 9A 3B 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EB713B8CE0, 16 bytes long.
 Data: < &#154;;q&#235;           > 00 9A 3B 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EB713B3020, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000001EB713B88D0, 16 bytes long.
 Data: <8&#216;9q&#235;           > 38 D8 39 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EB713B3EE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000001EB713B8830, 16 bytes long.
 Data: < &#216;9q&#235;           > 10 D8 39 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EB713B8BA0, 16 bytes long.
 Data: <&#232;&#215;9q&#235;           > E8 D7 39 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EB713B9140, 16 bytes long.
 Data: <&#192;&#215;9q&#235;           > C0 D7 39 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EB713B90F0, 16 bytes long.
 Data: < &#215;9q&#235;           > 98 D7 39 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EB713B8C40, 16 bytes long.
 Data: <p&#215;9q&#235;           > 70 D7 39 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EB713B87E0, 16 bytes long.
 Data: <H&#215;9q&#235;           > 48 D7 39 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EB713B4780, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000001EB713B8AB0, 16 bytes long.
 Data: < &#215;9q&#235;           > 20 D7 39 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EB7139D720, 320 bytes long.
 Data: <&#176;&#138;;q&#235;    G;q&#235;   > B0 8A 3B 71 EB 01 00 00 80 47 3B 71 EB 01 00 00 
{267} normal block at 0x000001EB713B9230, 16 bytes long.
 Data: <&#224; ;q&#235;           > E0 99 3B 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EB713B8B50, 16 bytes long.
 Data: <&#184; ;q&#235;           > B8 99 3B 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EB713B42A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000001EB713B8BF0, 16 bytes long.
 Data: <  ;q&#235;           > 90 99 3B 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EB713B4B40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000001EB713B8A60, 16 bytes long.
 Data: <&#216; ;q&#235;           > D8 98 3B 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EB713B9460, 16 bytes long.
 Data: <&#176; ;q&#235;           > B0 98 3B 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EB713B9730, 16 bytes long.
 Data: <  ;q&#235;           > 88 98 3B 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EB713B9320, 16 bytes long.
 Data: <` ;q&#235;           > 60 98 3B 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EB713B9190, 16 bytes long.
 Data: <8 ;q&#235;           > 38 98 3B 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EB713B8F10, 16 bytes long.
 Data: <  ;q&#235;           > 10 98 3B 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EB713B92D0, 16 bytes long.
 Data: <&#176;6;q&#235;           > B0 36 3B 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001EB713B36B0, 40 bytes long.
 Data: <&#208;&#146;;q&#235;     ;q&#235;   > D0 92 3B 71 EB 01 00 00 90 15 3B 71 EB 01 00 00 
{253} normal block at 0x000001EB713B90A0, 16 bytes long.
 Data: <&#240;&#151;;q&#235;           > F0 97 3B 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001EB713B8D30, 16 bytes long.
 Data: <&#200;&#151;;q&#235;           > C8 97 3B 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001EB713B3F40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000001EB713B9640, 16 bytes long.
 Data: <&#160;&#151;;q&#235;           > A0 97 3B 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001EB713B97A0, 992 bytes long.
 Data: <@&#150;;q&#235;   @?;q&#235;   > 40 96 3B 71 EB 01 00 00 40 3F 3B 71 EB 01 00 00 
{85} normal block at 0x000001EB713B47E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000001EB713AD6D0, 16 bytes long.
 Data: <`5;q&#235;           > 60 35 3B 71 EB 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001EB713B3560, 40 bytes long.
 Data: <&#208;&#214;:q&#235;   &#224;G;q&#235;   > D0 D6 3A 71 EB 01 00 00 E0 47 3B 71 EB 01 00 00 
{62} normal block at 0x000001EB713AD220, 16 bytes long.
 Data: < &#234;n&#245;&#247;           > 80 EA 6E F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EB713ACDC0, 16 bytes long.
 Data: <@&#233;n&#245;&#247;           > 40 E9 6E F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EB713AD400, 16 bytes long.
 Data: <&#248;Wk&#245;&#247;           > F8 57 6B F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EB713AD3B0, 16 bytes long.
 Data: <&#216;Wk&#245;&#247;           > D8 57 6B F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EB713AD450, 16 bytes long.
 Data: <P k&#245;&#247;           > 50 04 6B F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001EB713AD540, 16 bytes long.
 Data: <0 k&#245;&#247;           > 30 04 6B F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001EB713AD310, 16 bytes long.
 Data: <&#224; k&#245;&#247;           > E0 02 6B F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001EB713AD680, 16 bytes long.
 Data: <  k&#245;&#247;           > 10 04 6B F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001EB713AC910, 16 bytes long.
 Data: <p k&#245;&#247;           > 70 04 6B F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001EB713AD630, 16 bytes long.
 Data: < &#192;i&#245;&#247;           > 18 C0 69 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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