Task 38614397

Name HIF2A_2_A04_A15_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND7481_0
Workunit 31566761
Created 17 Apr 2026, 13:36:10 UTC
Sent 17 Apr 2026, 13:36:15 UTC
Report deadline 22 Apr 2026, 13:36:15 UTC
Received 17 Apr 2026, 19:58:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652067
Run time 3 hours 11 min 36 sec
CPU time 2 hours 25 min 33 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 479.64 MB
Peak swap size 6.52 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:47:34 (18600): wrapper (7.9.26016): starting
12:47:34 (18600): 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
12:47:35 (18600): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:47:35 (18600): 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\3\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\3\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
15:57:52 (18600): C:/Windows/system32/cmd.exe exited; CPU time 8733.250000
15:57:52 (18600): 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: 153683095 bytes.
Dumping objects ->
{3835268} normal block at 0x0000026186603CC0, 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 0x0000026186603C50, 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 0x0000026186603BE0, 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 0x0000026186603E80, 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 0x0000026186603D30, 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 0x000002618824A020, 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 0x00000261865F10B0, 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 0x00000261865FD540, 8 bytes long.
 Data: <  &#181;&#134;a   > 00 00 B5 86 61 02 00 00 
{3834570} normal block at 0x00000261865F0930, 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 0x00000261865FD720, 8 bytes long.
 Data: <p$* a   > 70 24 2A 88 61 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000261865F06B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000261865F2290, 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 0x00000261866045A0, 16 bytes long.
 Data: <8X`&#134;a           > 38 58 60 86 61 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026186604E10, 16 bytes long.
 Data: < X`&#134;a           > 10 58 60 86 61 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000261866011B0, 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 0x0000026186604910, 16 bytes long.
 Data: <&#232;W`&#134;a           > E8 57 60 86 61 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026186605040, 16 bytes long.
 Data: <&#192;W`&#134;a           > C0 57 60 86 61 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026186604FA0, 16 bytes long.
 Data: < W`&#134;a           > 98 57 60 86 61 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026186604FF0, 16 bytes long.
 Data: <pW`&#134;a           > 70 57 60 86 61 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026186603DA0, 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 0x0000026186604870, 16 bytes long.
 Data: <X&#252;^&#134;a           > 58 FC 5E 86 61 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026186600910, 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 0x00000261866049B0, 16 bytes long.
 Data: <0&#252;^&#134;a           > 30 FC 5E 86 61 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026186604DC0, 16 bytes long.
 Data: < &#252;^&#134;a           > 08 FC 5E 86 61 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026186604A00, 16 bytes long.
 Data: <&#224;&#251;^&#134;a           > E0 FB 5E 86 61 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026186604690, 16 bytes long.
 Data: <&#184;&#251;^&#134;a           > B8 FB 5E 86 61 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026186605310, 16 bytes long.
 Data: < &#251;^&#134;a           > 90 FB 5E 86 61 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026186604F50, 16 bytes long.
 Data: <h&#251;^&#134;a           > 68 FB 5E 86 61 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026186601150, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{273} normal block at 0x00000261866045F0, 16 bytes long.
 Data: <@&#251;^&#134;a           > 40 FB 5E 86 61 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000261865EFB40, 320 bytes long.
 Data: <&#240;E`&#134;a   P `&#134;a   > F0 45 60 86 61 02 00 00 50 11 60 86 61 02 00 00 
{271} normal block at 0x0000026186605450, 16 bytes long.
 Data: <PW`&#134;a           > 50 57 60 86 61 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026186604F00, 16 bytes long.
 Data: <(W`&#134;a           > 28 57 60 86 61 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026186601090, 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 0x00000261866053B0, 16 bytes long.
 Data: < W`&#134;a           > 00 57 60 86 61 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026186600D30, 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 0x0000026186604CD0, 16 bytes long.
 Data: <HV`&#134;a           > 48 56 60 86 61 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026186604D70, 16 bytes long.
 Data: < V`&#134;a           > 20 56 60 86 61 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026186604E60, 16 bytes long.
 Data: <&#248;U`&#134;a           > F8 55 60 86 61 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026186605400, 16 bytes long.
 Data: <&#208;U`&#134;a           > D0 55 60 86 61 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026186604EB0, 16 bytes long.
 Data: <&#168;U`&#134;a           > A8 55 60 86 61 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026186604D20, 16 bytes long.
 Data: < U`&#134;a           > 80 55 60 86 61 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026186604B90, 16 bytes long.
 Data: < :`&#134;a           > 90 3A 60 86 61 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026186603A90, 40 bytes long.
 Data: < K`&#134;a    &#160;$ a   > 90 4B 60 86 61 02 00 00 20 A0 24 88 61 02 00 00 
{257} normal block at 0x00000261866052C0, 16 bytes long.
 Data: <`U`&#134;a           > 60 55 60 86 61 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026186604640, 16 bytes long.
 Data: <8U`&#134;a           > 38 55 60 86 61 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000026186600E50, 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 0x0000026186604550, 16 bytes long.
 Data: < U`&#134;a           > 10 55 60 86 61 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000026186605510, 992 bytes long.
 Data: <PE`&#134;a   P `&#134;a   > 50 45 60 86 61 02 00 00 50 0E 60 86 61 02 00 00 
{89} normal block at 0x00000261866006D0, 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 0x00000261865FDAE0, 16 bytes long.
 Data: <P&#174;^&#134;a           > 50 AE 5E 86 61 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000261865EAE50, 40 bytes long.
 Data: <&#224;&#218;_&#134;a   &#208; `&#134;a   > E0 DA 5F 86 61 02 00 00 D0 06 60 86 61 02 00 00 
{66} normal block at 0x00000261865FD450, 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 0x00000261865FD7C0, 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 0x00000261865FDA40, 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 0x00000261865FD400, 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 0x00000261865FD630, 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 0x00000261865FD4F0, 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 0x00000261865FD9A0, 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 0x00000261865FD270, 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 0x00000261865FD3B0, 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 0x00000261865FD9F0, 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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