Task 38582847

Name HIF2A_A29_A22_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND8177_0
Workunit 31547086
Created 13 Dec 2025, 13:03:35 UTC
Sent 13 Dec 2025, 13:03:40 UTC
Report deadline 18 Dec 2025, 13:03:40 UTC
Received 14 Dec 2025, 7:15:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630876
Run time 3 hours 7 min 52 sec
CPU time 2 hours 45 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,378.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 454.26 MB
Peak swap size 6.51 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:05:03 (18020): wrapper (7.9.26016): starting
08:05:03 (18020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A22_0.pdb
QB_A29_A22_0.xml
QB_A29_A22_equil.pdb
QB_A29_A22.inpcrd
QB_A29_A22_input.yaml
QB_A29_A22_mdlambda.pdb
QB_A29_A22_min.pdb
QB_A29_A22_npt.pdb
QB_A29_A22.pdb
QB_A29_A22.prmtop
QB_A29_A22_sys.xml
QB_A29_A22_therm.pdb
run.bat
run.sh
08:05:04 (18020): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:05:04 (18020): 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\16\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\16\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) : {3835189} normal block at 0x00000206274CD6F0, 8 bytes long.
 Data: <   (    > 00 00 ED 28 06 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x00000206274D6800, 1080 bytes long.
 Data: <<               > 3C 14 00 00 CD CD CD CD F0 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000206274C0900, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
00:02:08 (2108): wrapper (7.9.26016): starting
00:02:08 (2108): 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\16\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
02:15:03 (2108): C:/Windows/system32/cmd.exe exited; CPU time 6970.984375
02:15:03 (2108): 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: 125475325 bytes.
Dumping objects ->
{3849960} normal block at 0x000001BFE8550970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849949} normal block at 0x000001BFE85500B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849938} normal block at 0x000001BFE66E7FB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849927} normal block at 0x000001BFE66E7ED0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849916} normal block at 0x000001BFE66E8410, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849885} normal block at 0x000001BFE85998D0, 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) : {3849872} normal block at 0x000001BFE66DD6C0, 8 bytes long.
 Data: <   &#232;&#191;   > 00 00 20 E8 BF 01 00 00 
{3848646} normal block at 0x000001BFE66DDDF0, 8 bytes long.
 Data: <&#160;&#214;l&#230;&#191;   > A0 D6 6C E6 BF 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001BFE66D0950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001BFE66D25A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001BFE66E8F10, 16 bytes long.
 Data: <&#232; n&#230;&#191;           > E8 98 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BFE66E8DD0, 16 bytes long.
 Data: <&#192; n&#230;&#191;           > C0 98 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BFE66E4280, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001BFE66E8BF0, 16 bytes long.
 Data: <  n&#230;&#191;           > 98 98 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BFE66E9140, 16 bytes long.
 Data: <p n&#230;&#191;           > 70 98 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BFE66E8B50, 16 bytes long.
 Data: <H n&#230;&#191;           > 48 98 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BFE66E8880, 16 bytes long.
 Data: <  n&#230;&#191;           > 20 98 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BFE66E8170, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001BFE66E90F0, 16 bytes long.
 Data: <H5n&#230;&#191;           > 48 35 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BFE66E44C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001BFE66E86A0, 16 bytes long.
 Data: < 5n&#230;&#191;           > 20 35 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BFE66E8600, 16 bytes long.
 Data: <&#248;4n&#230;&#191;           > F8 34 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BFE66E9550, 16 bytes long.
 Data: <&#208;4n&#230;&#191;           > D0 34 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BFE66E8E20, 16 bytes long.
 Data: <&#168;4n&#230;&#191;           > A8 34 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BFE66E8D80, 16 bytes long.
 Data: < 4n&#230;&#191;           > 80 34 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BFE66E8B00, 16 bytes long.
 Data: <X4n&#230;&#191;           > 58 34 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BFE66E42E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001BFE66E8D30, 16 bytes long.
 Data: <04n&#230;&#191;           > 30 34 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BFE66E3430, 320 bytes long.
 Data: <0 n&#230;&#191;   &#224;Bn&#230;&#191;   > 30 8D 6E E6 BF 01 00 00 E0 42 6E E6 BF 01 00 00 
{277} normal block at 0x000001BFE66E9500, 16 bytes long.
 Data: <  n&#230;&#191;           > 00 98 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BFE66E8CE0, 16 bytes long.
 Data: <&#216;&#151;n&#230;&#191;           > D8 97 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BFE66E3800, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001BFE66E8740, 16 bytes long.
 Data: <&#176;&#151;n&#230;&#191;           > B0 97 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BFE66E3B00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001BFE66E8BA0, 16 bytes long.
 Data: <&#248;&#150;n&#230;&#191;           > F8 96 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BFE66E9190, 16 bytes long.
 Data: <&#208;&#150;n&#230;&#191;           > D0 96 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BFE66E8790, 16 bytes long.
 Data: <&#168;&#150;n&#230;&#191;           > A8 96 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BFE66E8A60, 16 bytes long.
 Data: < &#150;n&#230;&#191;           > 80 96 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BFE66E91E0, 16 bytes long.
 Data: <X&#150;n&#230;&#191;           > 58 96 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BFE66E8C90, 16 bytes long.
 Data: <0&#150;n&#230;&#191;           > 30 96 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BFE66E8A10, 16 bytes long.
 Data: <  n&#230;&#191;           > 00 81 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BFE66E8100, 40 bytes long.
 Data: < &#138;n&#230;&#191;   &#208; Y&#232;&#191;   > 10 8A 6E E6 BF 01 00 00 D0 98 59 E8 BF 01 00 00 
{263} normal block at 0x000001BFE66E89C0, 16 bytes long.
 Data: < &#150;n&#230;&#191;           > 10 96 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BFE66E94B0, 16 bytes long.
 Data: <&#232;&#149;n&#230;&#191;           > E8 95 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BFE66E4220, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001BFE66E88D0, 16 bytes long.
 Data: <&#192;&#149;n&#230;&#191;           > C0 95 6E E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BFE66E95C0, 992 bytes long.
 Data: <&#208; n&#230;&#191;    Bn&#230;&#191;   > D0 88 6E E6 BF 01 00 00 20 42 6E E6 BF 01 00 00 
{95} normal block at 0x000001BFE66E41C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001BFE66DD120, 16 bytes long.
 Data: < &#192;l&#230;&#191;           > 20 C0 6C E6 BF 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001BFE66CC020, 40 bytes long.
 Data: < &#209;m&#230;&#191;   &#192;An&#230;&#191;   > 20 D1 6D E6 BF 01 00 00 C0 41 6E E6 BF 01 00 00 
{72} normal block at 0x000001BFE66DD0D0, 16 bytes long.
 Data: < &#234;&#231;r&#247;           > 80 EA E7 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001BFE66DDB20, 16 bytes long.
 Data: <@&#233;&#231;r&#247;           > 40 E9 E7 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BFE66DDE40, 16 bytes long.
 Data: <&#248;W&#228;r&#247;           > F8 57 E4 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BFE66DD490, 16 bytes long.
 Data: <&#216;W&#228;r&#247;           > D8 57 E4 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BFE66DD9E0, 16 bytes long.
 Data: <P &#228;r&#247;           > 50 04 E4 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BFE66DD670, 16 bytes long.
 Data: <0 &#228;r&#247;           > 30 04 E4 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BFE66DD5D0, 16 bytes long.
 Data: <&#224; &#228;r&#247;           > E0 02 E4 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BFE66DD440, 16 bytes long.
 Data: <  &#228;r&#247;           > 10 04 E4 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BFE66DD2B0, 16 bytes long.
 Data: <p &#228;r&#247;           > 70 04 E4 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BFE66DDF80, 16 bytes long.
 Data: < &#192;&#226;r&#247;           > 18 C0 E2 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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