Task 38582657

Name HIF2A_A41_A01_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND5451_0
Workunit 31546936
Created 13 Dec 2025, 9:06:56 UTC
Sent 13 Dec 2025, 9:07:01 UTC
Report deadline 18 Dec 2025, 9:07:01 UTC
Received 13 Dec 2025, 15:48:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591140
Run time 5 hours 39 min 16 sec
CPU time 5 hours 36 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,734.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 430.32 MB
Peak swap size 3.38 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
04:08:33 (18116): wrapper (7.9.26016): starting
04:08:33 (18116): 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
04:08:34 (18116): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:08:34 (18116): 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\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 'C:\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835184} normal block at 0x000001B5D99F4B10, 8 bytes long.
 Data: <        > 00 00 99 D9 B5 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001B5DB51E8A0, 1080 bytes long.
 Data: <<       d       > 3C 05 00 00 CD CD CD CD 64 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B5D99F3C60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:42:51 (15600): wrapper (7.9.26016): starting
08:42:51 (15600): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
10:13:41 (15600): C:/Windows/system32/cmd.exe exited; CPU time 5389.000000
10:13:41 (15600): 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: 85197992 bytes.
Dumping objects ->
{3849955} normal block at 0x000001FD788F0ED0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849944} normal block at 0x000001FD788F0DF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849933} normal block at 0x000001FD788F0BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849922} normal block at 0x000001FD788F1250, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849911} normal block at 0x000001FD788F0B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849880} normal block at 0x000001FD789EBC00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3849867} normal block at 0x000001FD76F76E60, 8 bytes long.
 Data: <  &#241;v&#253;   > 00 00 F1 76 FD 01 00 00 
{3848638} normal block at 0x000001FD76F76D70, 8 bytes long.
 Data: <`)&#156;x&#253;   > 60 29 9C 78 FD 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001FD76F80520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FD76F6B120, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001FD76F82230, 16 bytes long.
 Data: <&#168;<&#248;v&#253;           > A8 3C F8 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FD76F81970, 16 bytes long.
 Data: < <&#248;v&#253;           > 80 3C F8 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FD76F7BAD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001FD76F81F10, 16 bytes long.
 Data: <X<&#248;v&#253;           > 58 3C F8 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FD76F81E70, 16 bytes long.
 Data: <0<&#248;v&#253;           > 30 3C F8 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FD76F81BA0, 16 bytes long.
 Data: < <&#248;v&#253;           > 08 3C F8 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FD76F81920, 16 bytes long.
 Data: <&#224;;&#248;v&#253;           > E0 3B F8 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FD76F7D380, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001FD76F818D0, 16 bytes long.
 Data: <X&#189;&#246;v&#253;           > 58 BD F6 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FD76F7BA70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001FD76F81790, 16 bytes long.
 Data: <0&#189;&#246;v&#253;           > 30 BD F6 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FD76F81830, 16 bytes long.
 Data: < &#189;&#246;v&#253;           > 08 BD F6 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FD76F816F0, 16 bytes long.
 Data: <&#224;&#188;&#246;v&#253;           > E0 BC F6 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FD76F81650, 16 bytes long.
 Data: <&#184;&#188;&#246;v&#253;           > B8 BC F6 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FD76F815B0, 16 bytes long.
 Data: < &#188;&#246;v&#253;           > 90 BC F6 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FD76F81880, 16 bytes long.
 Data: <h&#188;&#246;v&#253;           > 68 BC F6 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FD76F7BB90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001FD76F82500, 16 bytes long.
 Data: <@&#188;&#246;v&#253;           > 40 BC F6 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FD76F6BC40, 320 bytes long.
 Data: < %&#248;v&#253;    &#187;&#247;v&#253;   > 00 25 F8 76 FD 01 00 00 90 BB F7 76 FD 01 00 00 
{273} normal block at 0x000001FD76F823C0, 16 bytes long.
 Data: <&#192;;&#248;v&#253;           > C0 3B F8 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FD76F81B50, 16 bytes long.
 Data: < ;&#248;v&#253;           > 98 3B F8 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FD76F7B890, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001FD76F82320, 16 bytes long.
 Data: <p;&#248;v&#253;           > 70 3B F8 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FD76F7BA10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001FD76F81FB0, 16 bytes long.
 Data: <&#184;:&#248;v&#253;           > B8 3A F8 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FD76F822D0, 16 bytes long.
 Data: < :&#248;v&#253;           > 90 3A F8 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FD76F82460, 16 bytes long.
 Data: <h:&#248;v&#253;           > 68 3A F8 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FD76F82190, 16 bytes long.
 Data: <@:&#248;v&#253;           > 40 3A F8 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FD76F82140, 16 bytes long.
 Data: < :&#248;v&#253;           > 18 3A F8 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FD76F82370, 16 bytes long.
 Data: <&#240;9&#248;v&#253;           > F0 39 F8 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FD76F816A0, 16 bytes long.
 Data: <`&#212;&#247;v&#253;           > 60 D4 F7 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FD76F7D460, 40 bytes long.
 Data: <&#160; &#248;v&#253;    &#188;&#158;x&#253;   > A0 16 F8 76 FD 01 00 00 00 BC 9E 78 FD 01 00 00 
{259} normal block at 0x000001FD76F81E20, 16 bytes long.
 Data: <&#208;9&#248;v&#253;           > D0 39 F8 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FD76F820F0, 16 bytes long.
 Data: <&#168;9&#248;v&#253;           > A8 39 F8 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FD76F7B8F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001FD76F81C90, 16 bytes long.
 Data: < 9&#248;v&#253;           > 80 39 F8 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001FD76F83980, 992 bytes long.
 Data: <  &#248;v&#253;   &#240;&#184;&#247;v&#253;   > 90 1C F8 76 FD 01 00 00 F0 B8 F7 76 FD 01 00 00 
{91} normal block at 0x000001FD76F7B770, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001FD76F768C0, 16 bytes long.
 Data: <&#224;&#208;&#247;v&#253;           > E0 D0 F7 76 FD 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001FD76F7D0E0, 40 bytes long.
 Data: <&#192;h&#247;v&#253;   p&#183;&#247;v&#253;   > C0 68 F7 76 FD 01 00 00 70 B7 F7 76 FD 01 00 00 
{68} normal block at 0x000001FD76F77040, 16 bytes long.
 Data: < &#234;&#180;&#158;&#246;           > 80 EA B4 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FD76F76A00, 16 bytes long.
 Data: <@&#233;&#180;&#158;&#246;           > 40 E9 B4 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FD76F76910, 16 bytes long.
 Data: <&#248;W&#177;&#158;&#246;           > F8 57 B1 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FD76F77270, 16 bytes long.
 Data: <&#216;W&#177;&#158;&#246;           > D8 57 B1 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FD76F76E10, 16 bytes long.
 Data: <P &#177;&#158;&#246;           > 50 04 B1 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FD76F77180, 16 bytes long.
 Data: <0 &#177;&#158;&#246;           > 30 04 B1 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FD76F77680, 16 bytes long.
 Data: <&#224; &#177;&#158;&#246;           > E0 02 B1 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FD76F77400, 16 bytes long.
 Data: <  &#177;&#158;&#246;           > 10 04 B1 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FD76F76870, 16 bytes long.
 Data: <p &#177;&#158;&#246;           > 70 04 B1 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FD76F76AF0, 16 bytes long.
 Data: < &#192;&#175;&#158;&#246;           > 18 C0 AF 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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