Task 38616697

Name HIF2A_2_A11_A37_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND9568_0
Workunit 31568493
Created 17 Apr 2026, 22:11:52 UTC
Sent 17 Apr 2026, 22:12:04 UTC
Report deadline 22 Apr 2026, 22:12:04 UTC
Received 18 Apr 2026, 3:37:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 541853
Run time 2 hours 42 min 43 sec
CPU time 2 hours 35 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,934.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 441.90 MB
Peak swap size 3.49 GB
Peak disk usage 3.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:56:17 (25896): wrapper (7.9.26016): starting
02:56:17 (25896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A37_0.pdb
QB_A11_A37_0.xml
QB_A11_A37.inpcrd
QB_A11_A37_input.yaml
QB_A11_A37.pdb
QB_A11_A37.prmtop
QB_A11_A37_sys.xml
run.bat
run.sh
02:56:18 (25896): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:56:18 (25896): 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 'D:\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 'D:\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
05:37:41 (25896): C:/Windows/system32/cmd.exe exited; CPU time 9341.765625
05:37:41 (25896): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 214479855 bytes.
Dumping objects ->
{3835489} normal block at 0x000002A20CB97A80, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x000002A20CB975B0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835467} normal block at 0x000002A20CB979A0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835456} normal block at 0x000002A20CB973F0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x000002A20CB97A10, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835414} normal block at 0x000002A20CB99CA0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835401} normal block at 0x000002A20CB73FF0, 8 bytes long.
 Data: <  O &#162;   > 00 00 4F 0E A2 02 00 00 
{3833967} normal block at 0x000002A20CB74540, 8 bytes long.
 Data: <&#208;&#234;N &#162;   > D0 EA 4E 0E A2 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002A20CB75170, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002A20CB739A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002A20CB73C80, 16 bytes long.
 Data: <8O&#183; &#162;           > 38 4F B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002A20CB74860, 16 bytes long.
 Data: < O&#183; &#162;           > 10 4F B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A20CB6C5C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002A20CB74810, 16 bytes long.
 Data: <&#232;N&#183; &#162;           > E8 4E B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A20CB747C0, 16 bytes long.
 Data: <&#192;N&#183; &#162;           > C0 4E B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A20CB74770, 16 bytes long.
 Data: < N&#183; &#162;           > 98 4E B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A20CB74720, 16 bytes long.
 Data: <pN&#183; &#162;           > 70 4E B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A20CB6CCD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002A20CB74680, 16 bytes long.
 Data: <89&#183; &#162;           > 38 39 B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A20CB6C740, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002A20CB73FA0, 16 bytes long.
 Data: < 9&#183; &#162;           > 10 39 B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A20CB744F0, 16 bytes long.
 Data: <&#232;8&#183; &#162;           > E8 38 B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A20CB74450, 16 bytes long.
 Data: <&#192;8&#183; &#162;           > C0 38 B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A20CB73C30, 16 bytes long.
 Data: < 8&#183; &#162;           > 98 38 B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A20CB74400, 16 bytes long.
 Data: <p8&#183; &#162;           > 70 38 B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A20CB743B0, 16 bytes long.
 Data: <H8&#183; &#162;           > 48 38 B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A20CB6C4A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002A20CB74590, 16 bytes long.
 Data: < 8&#183; &#162;           > 20 38 B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A20CB73820, 320 bytes long.
 Data: < E&#183; &#162;   &#160;&#196;&#182; &#162;   > 90 45 B7 0C A2 02 00 00 A0 C4 B6 0C A2 02 00 00 
{279} normal block at 0x000002A20CB74270, 16 bytes long.
 Data: <PN&#183; &#162;           > 50 4E B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A20CB73E10, 16 bytes long.
 Data: <(N&#183; &#162;           > 28 4E B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A20CB6C6E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002A20CB74950, 16 bytes long.
 Data: < N&#183; &#162;           > 00 4E B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A20CB6BC60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002A20CB74360, 16 bytes long.
 Data: <HM&#183; &#162;           > 48 4D B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A20CB74310, 16 bytes long.
 Data: < M&#183; &#162;           > 20 4D B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A20CB74220, 16 bytes long.
 Data: <&#248;L&#183; &#162;           > F8 4C B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A20CB73F00, 16 bytes long.
 Data: <&#208;L&#183; &#162;           > D0 4C B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A20CB74180, 16 bytes long.
 Data: <&#168;L&#183; &#162;           > A8 4C B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A20CB73AF0, 16 bytes long.
 Data: < L&#183; &#162;           > 80 4C B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A20CB744A0, 16 bytes long.
 Data: < &#206;&#182; &#162;           > 90 CE B6 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A20CB6CE90, 40 bytes long.
 Data: <&#160;D&#183; &#162;   &#160;&#156;&#185; &#162;   > A0 44 B7 0C A2 02 00 00 A0 9C B9 0C A2 02 00 00 
{265} normal block at 0x000002A20CB749A0, 16 bytes long.
 Data: <`L&#183; &#162;           > 60 4C B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A20CB74900, 16 bytes long.
 Data: <8L&#183; &#162;           > 38 4C B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A20CB6C260, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002A20CB73DC0, 16 bytes long.
 Data: < L&#183; &#162;           > 10 4C B7 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A20CB74C10, 992 bytes long.
 Data: <&#192;=&#183; &#162;   `&#194;&#182; &#162;   > C0 3D B7 0C A2 02 00 00 60 C2 B6 0C A2 02 00 00 
{97} normal block at 0x000002A20CB6C560, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002A20CB66F10, 16 bytes long.
 Data: <P&#208;&#182; &#162;           > 50 D0 B6 0C A2 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002A20CB6D050, 40 bytes long.
 Data: < o&#182; &#162;   `&#197;&#182; &#162;   > 10 6F B6 0C A2 02 00 00 60 C5 B6 0C A2 02 00 00 
{74} normal block at 0x000002A20CB67AA0, 16 bytes long.
 Data: < &#234;b&#178;&#247;           > 80 EA 62 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002A20CB671E0, 16 bytes long.
 Data: <@&#233;b&#178;&#247;           > 40 E9 62 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002A20CB66CE0, 16 bytes long.
 Data: <&#248;W_&#178;&#247;           > F8 57 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A20CB67320, 16 bytes long.
 Data: <&#216;W_&#178;&#247;           > D8 57 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A20CB67960, 16 bytes long.
 Data: <P _&#178;&#247;           > 50 04 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A20CB67550, 16 bytes long.
 Data: <0 _&#178;&#247;           > 30 04 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A20CB67370, 16 bytes long.
 Data: <&#224; _&#178;&#247;           > E0 02 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A20CB670A0, 16 bytes long.
 Data: <  _&#178;&#247;           > 10 04 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A20CB66DD0, 16 bytes long.
 Data: <p _&#178;&#247;           > 70 04 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A20CB67500, 16 bytes long.
 Data: < &#192;]&#178;&#247;           > 18 C0 5D B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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