Task 38620288

Name HIF2A_2_A28_A04_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND3702_1
Workunit 31569582
Created 19 Apr 2026, 7:28:31 UTC
Sent 19 Apr 2026, 7:28:37 UTC
Report deadline 24 Apr 2026, 7:28:37 UTC
Received 20 Apr 2026, 13:21:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652138
Run time 3 hours 7 min 53 sec
CPU time 2 hours 52 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,071.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 447.88 MB
Peak swap size 11.01 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:14:13 (34248): wrapper (7.9.26016): starting
19:14:13 (34248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A04_0.pdb
QB_A28_A04_0.xml
QB_A28_A04.inpcrd
QB_A28_A04_input.yaml
QB_A28_A04.pdb
QB_A28_A04.prmtop
QB_A28_A04_sys.xml
run.bat
run.sh
19:14:14 (34248): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:14:14 (34248): 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 'F:\BOINC\BOINC_Data\slots\1\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 'F:\BOINC\BOINC_Data\slots\1\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
22:21:10 (34248): C:/Windows/system32/cmd.exe exited; CPU time 10372.500000
22:21:10 (34248): called boinc_finish(0)
0 bytes in 0 Free Blocks.
240 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: 211698555 bytes.
Dumping objects ->
{3835339} normal block at 0x000001D631437FF0, 48 bytes long.
 Data: <PATH=F:\BOINC\BO> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 42 4F 
{3835328} normal block at 0x000001D631437F80, 48 bytes long.
 Data: <HOME=F:\BOINC\BO> 48 4F 4D 45 3D 46 3A 5C 42 4F 49 4E 43 5C 42 4F 
{3835317} normal block at 0x000001D633623900, 32 bytes long.
 Data: <TMP=F:\BOINC\BOI> 54 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 42 4F 49 
{3835306} normal block at 0x000001D631437EA0, 48 bytes long.
 Data: <TEMP=F:\BOINC\BO> 54 45 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 42 4F 
{3835295} normal block at 0x000001D6314380D0, 48 bytes long.
 Data: <TMPDIR=F:\BOINC\> 54 4D 50 44 49 52 3D 46 3A 5C 42 4F 49 4E 43 5C 
{3835264} normal block at 0x000001D6335D7A90, 64 bytes long.
 Data: <PATH=F:\BOINC\BO> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 42 4F 
..\api\boinc_api.cpp(309) : {3835251} normal block at 0x000001D63142E240, 8 bytes long.
 Data: <  <1&#214;   > 00 00 3C 31 D6 01 00 00 
{3834041} normal block at 0x000001D63142D520, 8 bytes long.
 Data: <  B1&#214;   > E0 1C 42 31 D6 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D631424740, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D631425880, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001D631438710, 16 bytes long.
 Data: <X C1&#214;           > 58 9B 43 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D631438850, 16 bytes long.
 Data: <0 C1&#214;           > 30 9B 43 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D631433270, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001D6314386C0, 16 bytes long.
 Data: <  C1&#214;           > 08 9B 43 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D6314395C0, 16 bytes long.
 Data: <  C1&#214;           > E0 9A 43 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D6314394D0, 16 bytes long.
 Data: <&#184; C1&#214;           > B8 9A 43 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D631439250, 16 bytes long.
 Data: <  C1&#214;           > 90 9A 43 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D631437DC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001D631439480, 16 bytes long.
 Data: <&#200;3B1&#214;           > C8 33 42 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D631432C10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001D631439200, 16 bytes long.
 Data: < 3B1&#214;           > A0 33 42 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D631438DF0, 16 bytes long.
 Data: <x3B1&#214;           > 78 33 42 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D631438DA0, 16 bytes long.
 Data: <P3B1&#214;           > 50 33 42 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D6314388F0, 16 bytes long.
 Data: <(3B1&#214;           > 28 33 42 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D631439390, 16 bytes long.
 Data: < 3B1&#214;           > 00 33 42 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D631439110, 16 bytes long.
 Data: <&#216;2B1&#214;           > D8 32 42 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D631433450, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001D631439610, 16 bytes long.
 Data: <&#176;2B1&#214;           > B0 32 42 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D6314232B0, 320 bytes long.
 Data: <  C1&#214;   P4C1&#214;   > 10 96 43 31 D6 01 00 00 50 34 43 31 D6 01 00 00 
{272} normal block at 0x000001D631439340, 16 bytes long.
 Data: <p C1&#214;           > 70 9A 43 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D631439070, 16 bytes long.
 Data: <H C1&#214;           > 48 9A 43 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D631433150, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001D631439570, 16 bytes long.
 Data: <  C1&#214;           > 20 9A 43 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D631432A30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001D631438D50, 16 bytes long.
 Data: <h C1&#214;           > 68 99 43 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D631438A30, 16 bytes long.
 Data: <@ C1&#214;           > 40 99 43 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D631438D00, 16 bytes long.
 Data: <  C1&#214;           > 18 99 43 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D631438CB0, 16 bytes long.
 Data: <  C1&#214;           > F0 98 43 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D631439020, 16 bytes long.
 Data: <&#200; C1&#214;           > C8 98 43 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D631438BC0, 16 bytes long.
 Data: <  C1&#214;           > A0 98 43 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D631439430, 16 bytes long.
 Data: <` C1&#214;           > 60 80 43 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D631438060, 40 bytes long.
 Data: <0 C1&#214;    z]3&#214;   > 30 94 43 31 D6 01 00 00 90 7A 5D 33 D6 01 00 00 
{258} normal block at 0x000001D631438B70, 16 bytes long.
 Data: <  C1&#214;           > 80 98 43 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D631438800, 16 bytes long.
 Data: <X C1&#214;           > 58 98 43 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D6314326D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001D6314392F0, 16 bytes long.
 Data: <0 C1&#214;           > 30 98 43 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D631439830, 992 bytes long.
 Data: <  C1&#214;   &#208;&C1&#214;   > F0 92 43 31 D6 01 00 00 D0 26 43 31 D6 01 00 00 
{90} normal block at 0x000001D631432C70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001D63142D840, 16 bytes long.
 Data: <&#208;*B1&#214;           > D0 2A 42 31 D6 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001D631422AD0, 40 bytes long.
 Data: <@&#216;B1&#214;   p,C1&#214;   > 40 D8 42 31 D6 01 00 00 70 2C 43 31 D6 01 00 00 
{65} normal block at 0x000001D63142E150, 16 bytes long.
 Data: <  &#202;             > 80 EA CA E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D63142D6B0, 16 bytes long.
 Data: <@ &#202;             > 40 E9 CA E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D63142E100, 16 bytes long.
 Data: < W&#199;             > F8 57 C7 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D63142E010, 16 bytes long.
 Data: <&#216;W&#199;             > D8 57 C7 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D63142DFC0, 16 bytes long.
 Data: <P &#199;             > 50 04 C7 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D63142D930, 16 bytes long.
 Data: <0 &#199;             > 30 04 C7 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D63142D7F0, 16 bytes long.
 Data: <  &#199;             > E0 02 C7 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D63142E3D0, 16 bytes long.
 Data: <  &#199;             > 10 04 C7 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D63142DA70, 16 bytes long.
 Data: <p &#199;             > 70 04 C7 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D63142D890, 16 bytes long.
 Data: < &#192;&#197;             > 18 C0 C5 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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