Task 38582867

Name HIF2A_A41_A01_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND1206_0
Workunit 31547101
Created 13 Dec 2025, 13:36:42 UTC
Sent 13 Dec 2025, 13:36:48 UTC
Report deadline 18 Dec 2025, 13:36:48 UTC
Received 14 Dec 2025, 1:36:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 2 hours 53 min 57 sec
CPU time 2 hours 52 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,610.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 445.75 MB
Peak swap size 6.56 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:43:35 (148844): wrapper (7.9.26016): starting
23:43:35 (148844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A01_0.pdb
QB_A41_A01_0.xml
QB_A41_A01_equil.pdb
QB_A41_A01.inpcrd
QB_A41_A01_input.yaml
QB_A41_A01_mdlambda.pdb
QB_A41_A01_min.pdb
QB_A41_A01_npt.pdb
QB_A41_A01.pdb
QB_A41_A01.prmtop
QB_A41_A01_sys.xml
QB_A41_A01_therm.pdb
run.bat
run.sh
23:43:36 (148844): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:43:36 (148844): 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\20\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\20\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
02:36:25 (148844): C:/Windows/system32/cmd.exe exited; CPU time 10345.921875
02:36:25 (148844): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 199369327 bytes.
Dumping objects ->
{3835260} normal block at 0x000001B456B86520, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000001B456B87010, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000001B456B86EC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x000001B456B86F30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001B456B86FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x000001B45863CED0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x000001B4586D98D0, 141 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) : {3835171} normal block at 0x000001B456B58760, 8 bytes long.
 Data: <  >X&#180;   > 00 00 3E 58 B4 01 00 00 
{3834557} normal block at 0x000001B4586D9800, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001B456B58350, 8 bytes long.
 Data: <&#192; mX&#180;   > C0 8D 6D 58 B4 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B456B5E440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B456B46350, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001B456B62C00, 16 bytes long.
 Data: <&#232;B&#182;V&#180;           > E8 42 B6 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B456B63B50, 16 bytes long.
 Data: <&#192;B&#182;V&#180;           > C0 42 B6 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B456B5D1C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001B456B62DE0, 16 bytes long.
 Data: < B&#182;V&#180;           > 98 42 B6 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B456B63AB0, 16 bytes long.
 Data: <pB&#182;V&#180;           > 70 42 B6 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B456B638D0, 16 bytes long.
 Data: <HB&#182;V&#180;           > 48 42 B6 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B456B637E0, 16 bytes long.
 Data: < B&#182;V&#180;           > 20 42 B6 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B456B5EEC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001B456B63470, 16 bytes long.
 Data: <8&#195;&#180;V&#180;           > 38 C3 B4 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B456B5D160, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001B456B63420, 16 bytes long.
 Data: < &#195;&#180;V&#180;           > 10 C3 B4 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B456B63A10, 16 bytes long.
 Data: <&#232;&#194;&#180;V&#180;           > E8 C2 B4 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B456B63380, 16 bytes long.
 Data: <&#192;&#194;&#180;V&#180;           > C0 C2 B4 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B456B62E80, 16 bytes long.
 Data: < &#194;&#180;V&#180;           > 98 C2 B4 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B456B636F0, 16 bytes long.
 Data: <p&#194;&#180;V&#180;           > 70 C2 B4 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B456B63790, 16 bytes long.
 Data: <H&#194;&#180;V&#180;           > 48 C2 B4 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B456B5CF80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001B456B63330, 16 bytes long.
 Data: < &#194;&#180;V&#180;           > 20 C2 B4 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B456B4C220, 320 bytes long.
 Data: <03&#182;V&#180;    &#207;&#181;V&#180;   > 30 33 B6 56 B4 01 00 00 80 CF B5 56 B4 01 00 00 
{274} normal block at 0x000001B456B63A60, 16 bytes long.
 Data: < B&#182;V&#180;           > 00 42 B6 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B456B63B00, 16 bytes long.
 Data: <&#216;A&#182;V&#180;           > D8 41 B6 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B456B5CF20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001B456B639C0, 16 bytes long.
 Data: <&#176;A&#182;V&#180;           > B0 41 B6 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B456B5D640, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001B456B62FC0, 16 bytes long.
 Data: <&#248;@&#182;V&#180;           > F8 40 B6 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B456B636A0, 16 bytes long.
 Data: <&#208;@&#182;V&#180;           > D0 40 B6 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B456B62ED0, 16 bytes long.
 Data: <&#168;@&#182;V&#180;           > A8 40 B6 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B456B62D90, 16 bytes long.
 Data: < @&#182;V&#180;           > 80 40 B6 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B456B632E0, 16 bytes long.
 Data: <X@&#182;V&#180;           > 58 40 B6 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B456B62D40, 16 bytes long.
 Data: <0@&#182;V&#180;           > 30 40 B6 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B456B631F0, 16 bytes long.
 Data: <&#176;&#235;&#181;V&#180;           > B0 EB B5 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B456B5EBB0, 40 bytes long.
 Data: <&#240;1&#182;V&#180;   &#208;&#206;cX&#180;   > F0 31 B6 56 B4 01 00 00 D0 CE 63 58 B4 01 00 00 
{260} normal block at 0x000001B456B63830, 16 bytes long.
 Data: < @&#182;V&#180;           > 10 40 B6 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B456B63060, 16 bytes long.
 Data: <&#232;?&#182;V&#180;           > E8 3F B6 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B456B5CE00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001B456B63510, 16 bytes long.
 Data: <&#192;?&#182;V&#180;           > C0 3F B6 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B456B63FC0, 992 bytes long.
 Data: < 5&#182;V&#180;    &#206;&#181;V&#180;   > 10 35 B6 56 B4 01 00 00 00 CE B5 56 B4 01 00 00 
{92} normal block at 0x000001B456B5D0A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001B456B58080, 16 bytes long.
 Data: <`&#234;&#181;V&#180;           > 60 EA B5 56 B4 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001B456B5EA60, 40 bytes long.
 Data: <  &#181;V&#180;   &#160;&#208;&#181;V&#180;   > 80 80 B5 56 B4 01 00 00 A0 D0 B5 56 B4 01 00 00 
{69} normal block at 0x000001B456B58300, 16 bytes long.
 Data: < &#234;2&#151;&#247;           > 80 EA 32 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B456B584E0, 16 bytes long.
 Data: <@&#233;2&#151;&#247;           > 40 E9 32 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B456B57E50, 16 bytes long.
 Data: <&#248;W/&#151;&#247;           > F8 57 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B456B58440, 16 bytes long.
 Data: <&#216;W/&#151;&#247;           > D8 57 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B456B58B20, 16 bytes long.
 Data: <P /&#151;&#247;           > 50 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B456B58990, 16 bytes long.
 Data: <0 /&#151;&#247;           > 30 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B456B588A0, 16 bytes long.
 Data: <&#224; /&#151;&#247;           > E0 02 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B456B58A80, 16 bytes long.
 Data: <  /&#151;&#247;           > 10 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B456B58A30, 16 bytes long.
 Data: <p /&#151;&#247;           > 70 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B456B57FE0, 16 bytes long.
 Data: < &#192;-&#151;&#247;           > 18 C0 2D 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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