Task 38614395

Name HIF2A_2_A04_A15_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND8974_0
Workunit 31566759
Created 17 Apr 2026, 13:36:05 UTC
Sent 17 Apr 2026, 13:36:15 UTC
Report deadline 22 Apr 2026, 13:36:15 UTC
Received 17 Apr 2026, 18:25:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652067
Run time 4 hours 49 min 7 sec
CPU time 3 hours 53 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,818.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.20 MB
Peak swap size 6.64 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:37:31 (3756): wrapper (7.9.26016): starting
09:37:31 (3756): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
09:37:32 (3756): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:37:32 (3756): 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\2\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\2\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
14:25:39 (3756): C:/Windows/system32/cmd.exe exited; CPU time 14000.109375
14:25:39 (3756): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 232843249 bytes.
Dumping objects ->
{3835268} normal block at 0x000002151439F290, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x000002151439F840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000002151439F760, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835235} normal block at 0x000002151439F7D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000002151439F6F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835193} normal block at 0x0000021516085220, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000021514391720, 255 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) : {3835179} normal block at 0x000002151439D8D0, 8 bytes long.
 Data: <  &#221;     > 00 00 DD 15 15 02 00 00 
{3834570} normal block at 0x0000021514392120, 255 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 0x000002151439D830, 8 bytes long.
 Data: <@&#213;8     > 40 D5 38 14 15 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000021514391360, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002151438EFC0, 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 0x00000215143A4300, 16 bytes long.
 Data: <&#184;S:             > B8 53 3A 14 15 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000215143A4A30, 16 bytes long.
 Data: < S:             > 90 53 3A 14 15 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000215143A0530, 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 0x00000215143A48A0, 16 bytes long.
 Data: <hS:             > 68 53 3A 14 15 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000215143A42B0, 16 bytes long.
 Data: <@S:             > 40 53 3A 14 15 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000215143A4260, 16 bytes long.
 Data: < S:             > 18 53 3A 14 15 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000215143A43F0, 16 bytes long.
 Data: <&#240;R:             > F0 52 3A 14 15 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002151439F680, 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 0x00000215143A4850, 16 bytes long.
 Data: <( 9             > 28 0A 39 14 15 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000215143A0290, 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 0x00000215143A4FD0, 16 bytes long.
 Data: <  9             > 00 0A 39 14 15 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000215143A4800, 16 bytes long.
 Data: <&#216;	9             > D8 09 39 14 15 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000215143A47B0, 16 bytes long.
 Data: <&#176;	9             > B0 09 39 14 15 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000215143A4760, 16 bytes long.
 Data: < 	9             > 88 09 39 14 15 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000215143A4990, 16 bytes long.
 Data: <`	9             > 60 09 39 14 15 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000215143A4AD0, 16 bytes long.
 Data: <8	9             > 38 09 39 14 15 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000215143A0050, 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 0x00000215143A4580, 16 bytes long.
 Data: < 	9             > 10 09 39 14 15 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021514390910, 320 bytes long.
 Data: < E:     P :     > 80 45 3A 14 15 02 00 00 50 00 3A 14 15 02 00 00 
{271} normal block at 0x00000215143A4C60, 16 bytes long.
 Data: <&#208;R:             > D0 52 3A 14 15 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000215143A4940, 16 bytes long.
 Data: <&#168;R:             > A8 52 3A 14 15 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000215143A0C50, 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 0x00000215143A4530, 16 bytes long.
 Data: < R:             > 80 52 3A 14 15 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000215143A03B0, 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 0x00000215143A43A0, 16 bytes long.
 Data: <&#200;Q:             > C8 51 3A 14 15 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000215143A4710, 16 bytes long.
 Data: <&#160;Q:             > A0 51 3A 14 15 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000215143A4F30, 16 bytes long.
 Data: <xQ:             > 78 51 3A 14 15 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000215143A4E90, 16 bytes long.
 Data: <PQ:             > 50 51 3A 14 15 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000215143A4490, 16 bytes long.
 Data: <(Q:             > 28 51 3A 14 15 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000215143A44E0, 16 bytes long.
 Data: < Q:             > 00 51 3A 14 15 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000215143A4F80, 16 bytes long.
 Data: < &#243;9             > 00 F3 39 14 15 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002151439F300, 40 bytes long.
 Data: < O:      R      > 80 4F 3A 14 15 02 00 00 20 52 08 16 15 02 00 00 
{257} normal block at 0x00000215143A41C0, 16 bytes long.
 Data: <&#224;P:             > E0 50 3A 14 15 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000215143A4E40, 16 bytes long.
 Data: <&#184;P:             > B8 50 3A 14 15 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000215143A0D70, 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 0x00000215143A4210, 16 bytes long.
 Data: < P:             > 90 50 3A 14 15 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000215143A5090, 992 bytes long.
 Data: < B:     p :     > 10 42 3A 14 15 02 00 00 70 0D 3A 14 15 02 00 00 
{89} normal block at 0x00000215143A02F0, 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 0x000002151439C9D0, 16 bytes long.
 Data: <&#176;&#196;8             > B0 C4 38 14 15 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002151438C4B0, 40 bytes long.
 Data: <&#208;&#201;9     &#240; :     > D0 C9 39 14 15 02 00 00 F0 02 3A 14 15 02 00 00 
{66} normal block at 0x000002151439D060, 16 bytes long.
 Data: < &#234; &#163;&#247;           > 80 EA 13 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002151439D6F0, 16 bytes long.
 Data: <@&#233; &#163;&#247;           > 40 E9 13 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002151439D6A0, 16 bytes long.
 Data: <&#248;W &#163;&#247;           > F8 57 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002151439D0B0, 16 bytes long.
 Data: <&#216;W &#163;&#247;           > D8 57 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002151439CBB0, 16 bytes long.
 Data: <P  &#163;&#247;           > 50 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002151439D330, 16 bytes long.
 Data: <0  &#163;&#247;           > 30 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002151439D5B0, 16 bytes long.
 Data: <&#224;  &#163;&#247;           > E0 02 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002151439CCA0, 16 bytes long.
 Data: <   &#163;&#247;           > 10 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002151439D650, 16 bytes long.
 Data: <p  &#163;&#247;           > 70 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002151439D880, 16 bytes long.
 Data: < &#192; &#163;&#247;           > 18 C0 0E A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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