Task 38614396

Name HIF2A_2_A04_A15_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND4218_0
Workunit 31566760
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, 16:46:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652067
Run time 3 hours 9 min 31 sec
CPU time 2 hours 26 min 17 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 483.66 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>
09:37:33 (1988): wrapper (7.9.26016): starting
09:37:33 (1988): 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
09:37:34 (1988): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:37:34 (1988): 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
12:46:06 (1988): C:/Windows/system32/cmd.exe exited; CPU time 8777.375000
12:46:06 (1988): 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: 152597191 bytes.
Dumping objects ->
{3835268} normal block at 0x000002C4CF3B3A70, 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 0x000002C4CF3B3A00, 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 0x000002C4CF3B3760, 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 0x000002C4CF3B36F0, 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 0x000002C4CF3B3990, 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 0x000002C4D0FA7E60, 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 0x000002C4CF3A1E00, 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 0x000002C4CF3AD240, 8 bytes long.
 Data: <  q&#207;&#196;   > 00 00 71 CF C4 02 00 00 
{3834570} normal block at 0x000002C4CF3A21C0, 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 0x000002C4CF3AD470, 8 bytes long.
 Data: <@&#213;9&#207;&#196;   > 40 D5 39 CF C4 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002C4CF3A1400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C4CF39E9C0, 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 0x000002C4CF3B4430, 16 bytes long.
 Data: < T;&#207;&#196;           > 98 54 3B CF C4 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C4CF3B5060, 16 bytes long.
 Data: <pT;&#207;&#196;           > 70 54 3B CF C4 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C4CF3B0990, 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 0x000002C4CF3B42F0, 16 bytes long.
 Data: <HT;&#207;&#196;           > 48 54 3B CF C4 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C4CF3B4200, 16 bytes long.
 Data: < T;&#207;&#196;           > 20 54 3B CF C4 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C4CF3B4CA0, 16 bytes long.
 Data: <&#248;S;&#207;&#196;           > F8 53 3B CF C4 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C4CF3B5010, 16 bytes long.
 Data: <&#208;S;&#207;&#196;           > D0 53 3B CF C4 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C4CF3B3B50, 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 0x000002C4CF3B4FC0, 16 bytes long.
 Data: <&#200; :&#207;&#196;           > C8 0A 3A CF C4 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C4CF3B0690, 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 0x000002C4CF3B4570, 16 bytes long.
 Data: <&#160; :&#207;&#196;           > A0 0A 3A CF C4 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C4CF3B4750, 16 bytes long.
 Data: <x :&#207;&#196;           > 78 0A 3A CF C4 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C4CF3B4E80, 16 bytes long.
 Data: <P :&#207;&#196;           > 50 0A 3A CF C4 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C4CF3B4C50, 16 bytes long.
 Data: <( :&#207;&#196;           > 28 0A 3A CF C4 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C4CF3B4F20, 16 bytes long.
 Data: <  :&#207;&#196;           > 00 0A 3A CF C4 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C4CF3B4AC0, 16 bytes long.
 Data: <&#216;	:&#207;&#196;           > D8 09 3A CF C4 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C4CF3B05D0, 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 0x000002C4CF3B4660, 16 bytes long.
 Data: <&#176;	:&#207;&#196;           > B0 09 3A CF C4 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C4CF3A09B0, 320 bytes long.
 Data: <`F;&#207;&#196;   &#208; ;&#207;&#196;   > 60 46 3B CF C4 02 00 00 D0 05 3B CF C4 02 00 00 
{271} normal block at 0x000002C4CF3B45C0, 16 bytes long.
 Data: <&#176;S;&#207;&#196;           > B0 53 3B CF C4 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C4CF3B50B0, 16 bytes long.
 Data: < S;&#207;&#196;           > 88 53 3B CF C4 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C4CF3B0B10, 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 0x000002C4CF3B47A0, 16 bytes long.
 Data: <`S;&#207;&#196;           > 60 53 3B CF C4 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C4CF3B02D0, 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 0x000002C4CF3B4B10, 16 bytes long.
 Data: <&#168;R;&#207;&#196;           > A8 52 3B CF C4 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C4CF3B4A20, 16 bytes long.
 Data: < R;&#207;&#196;           > 80 52 3B CF C4 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C4CF3B4DE0, 16 bytes long.
 Data: <XR;&#207;&#196;           > 58 52 3B CF C4 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C4CF3B4C00, 16 bytes long.
 Data: <0R;&#207;&#196;           > 30 52 3B CF C4 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C4CF3B4F70, 16 bytes long.
 Data: < R;&#207;&#196;           > 08 52 3B CF C4 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C4CF3B4A70, 16 bytes long.
 Data: <&#224;Q;&#207;&#196;           > E0 51 3B CF C4 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C4CF3B4ED0, 16 bytes long.
 Data: <@8;&#207;&#196;           > 40 38 3B CF C4 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002C4CF3B3840, 40 bytes long.
 Data: <&#208;N;&#207;&#196;   `~&#250;&#208;&#196;   > D0 4E 3B CF C4 02 00 00 60 7E FA D0 C4 02 00 00 
{257} normal block at 0x000002C4CF3B4D90, 16 bytes long.
 Data: <&#192;Q;&#207;&#196;           > C0 51 3B CF C4 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002C4CF3B4BB0, 16 bytes long.
 Data: < Q;&#207;&#196;           > 98 51 3B CF C4 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002C4CF3B07B0, 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 0x000002C4CF3B4480, 16 bytes long.
 Data: <pQ;&#207;&#196;           > 70 51 3B CF C4 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002C4CF3B5170, 992 bytes long.
 Data: < D;&#207;&#196;   &#176; ;&#207;&#196;   > 80 44 3B CF C4 02 00 00 B0 07 3B CF C4 02 00 00 
{89} normal block at 0x000002C4CF3B04B0, 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 0x000002C4CF3AD6A0, 16 bytes long.
 Data: <&#176;&#196;9&#207;&#196;           > B0 C4 39 CF C4 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002C4CF39C4B0, 40 bytes long.
 Data: <&#160;&#214;:&#207;&#196;   &#176; ;&#207;&#196;   > A0 D6 3A CF C4 02 00 00 B0 04 3B CF C4 02 00 00 
{66} normal block at 0x000002C4CF3AD9C0, 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 0x000002C4CF3AD1F0, 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 0x000002C4CF3AD1A0, 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 0x000002C4CF3ACF70, 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 0x000002C4CF3AD650, 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 0x000002C4CF3ACCA0, 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 0x000002C4CF3AD3D0, 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 0x000002C4CF3AD100, 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 0x000002C4CF3ACED0, 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 0x000002C4CF3AD150, 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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