Task 38582235

Name HIF2A_A18_A07_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND4292_0
Workunit 31546577
Created 12 Dec 2025, 23:58:11 UTC
Sent 12 Dec 2025, 23:58:19 UTC
Report deadline 17 Dec 2025, 23:58:19 UTC
Received 13 Dec 2025, 17:13:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 578189
Run time 4 hours 28 min 25 sec
CPU time 4 hours 15 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,172.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.02 MB
Peak swap size 6.49 GB
Peak disk usage 4.37 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:36:55 (115576): wrapper (7.9.26016): starting
06:36:55 (115576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A07_0.pdb
QB_A18_A07_0.xml
QB_A18_A07_equil.pdb
QB_A18_A07.inpcrd
QB_A18_A07_input.yaml
QB_A18_A07_mdlambda.pdb
QB_A18_A07_min.pdb
QB_A18_A07_npt.pdb
QB_A18_A07.pdb
QB_A18_A07.prmtop
QB_A18_A07_sys.xml
QB_A18_A07_therm.pdb
run.bat
run.sh
06:36:56 (115576): Library/usr/bin/tar.exe exited; CPU time 0.046875
06:36:56 (115576): 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\2\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\2\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) : {3835262} normal block at 0x000002773471F170, 8 bytes long.
 Data: <  o4w   > 00 00 6F 34 77 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x0000027736365040, 1080 bytes long.
 Data: < e      8       > 8C 65 01 00 CD CD CD CD 38 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000027734721190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
10:25:06 (114796): wrapper (7.9.26016): starting
10:25:06 (114796): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\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
11:12:51 (114796): C:/Windows/system32/cmd.exe exited; CPU time 2826.765625
11:12:51 (114796): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 57279537 bytes.
Dumping objects ->
{3850034} normal block at 0x000001EE06471980, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3850023} normal block at 0x000001EE06471280, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3850012} normal block at 0x000001EE06471A60, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850001} normal block at 0x000001EE06471AD0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3849990} normal block at 0x000001EE06471590, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3849959} normal block at 0x000001EE0651D680, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3849948} normal block at 0x000001EE0651DD50, 85 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) : {3849945} normal block at 0x000001EE049BF210, 8 bytes long.
 Data: <  &#148; &#238;   > 00 00 94 04 EE 01 00 00 
{3849277} normal block at 0x000001EE0651DE90, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848634} normal block at 0x000001EE049BF030, 8 bytes long.
 Data: < &#159;W &#238;   > 90 9F 57 06 EE 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001EE049C1190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EE049A6330, 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 0x000001EE049B7070, 16 bytes long.
 Data: < 2&#156; &#238;           > 88 32 9C 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EE049B7020, 16 bytes long.
 Data: <`2&#156; &#238;           > 60 32 9C 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EE049BB560, 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 0x000001EE049B7250, 16 bytes long.
 Data: <82&#156; &#238;           > 38 32 9C 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EE049B6FD0, 16 bytes long.
 Data: < 2&#156; &#238;           > 10 32 9C 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EE049B6F30, 16 bytes long.
 Data: <&#232;1&#156; &#238;           > E8 31 9C 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EE049B7200, 16 bytes long.
 Data: <&#192;1&#156; &#238;           > C0 31 9C 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EE049BD760, 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 0x000001EE049B6EE0, 16 bytes long.
 Data: <&#200;b&#154; &#238;           > C8 62 9A 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EE049BB680, 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 0x000001EE049B6E90, 16 bytes long.
 Data: <&#160;b&#154; &#238;           > A0 62 9A 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EE049B6DF0, 16 bytes long.
 Data: <xb&#154; &#238;           > 78 62 9A 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EE049B72F0, 16 bytes long.
 Data: <Pb&#154; &#238;           > 50 62 9A 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EE049B6580, 16 bytes long.
 Data: <(b&#154; &#238;           > 28 62 9A 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EE049BEE50, 16 bytes long.
 Data: < b&#154; &#238;           > 00 62 9A 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EE049BEE00, 16 bytes long.
 Data: <&#216;a&#154; &#238;           > D8 61 9A 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EE049BC0A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001EE049BEF90, 16 bytes long.
 Data: <&#176;a&#154; &#238;           > B0 61 9A 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EE049A61B0, 320 bytes long.
 Data: < &#239;&#155; &#238;   &#160;&#192;&#155; &#238;   > 90 EF 9B 04 EE 01 00 00 A0 C0 9B 04 EE 01 00 00 
{271} normal block at 0x000001EE049BF170, 16 bytes long.
 Data: <&#160;1&#156; &#238;           > A0 31 9C 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EE049BF120, 16 bytes long.
 Data: <x1&#156; &#238;           > 78 31 9C 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EE049BBFE0, 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 0x000001EE049BED60, 16 bytes long.
 Data: <P1&#156; &#238;           > 50 31 9C 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EE049BB980, 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 0x000001EE049BF3F0, 16 bytes long.
 Data: < 0&#156; &#238;           > 98 30 9C 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EE049BF3A0, 16 bytes long.
 Data: <p0&#156; &#238;           > 70 30 9C 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EE049BEDB0, 16 bytes long.
 Data: <H0&#156; &#238;           > 48 30 9C 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EE049BF350, 16 bytes long.
 Data: < 0&#156; &#238;           > 20 30 9C 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EE049BF0D0, 16 bytes long.
 Data: <&#248;/&#156; &#238;           > F8 2F 9C 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EE049BEF40, 16 bytes long.
 Data: <&#208;/&#156; &#238;           > D0 2F 9C 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EE049BF300, 16 bytes long.
 Data: <&#192;&#212;&#155; &#238;           > C0 D4 9B 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EE049BD4C0, 40 bytes long.
 Data: < &#243;&#155; &#238;    &#214;Q &#238;   > 00 F3 9B 04 EE 01 00 00 80 D6 51 06 EE 01 00 00 
{257} normal block at 0x000001EE049BF1C0, 16 bytes long.
 Data: <&#176;/&#156; &#238;           > B0 2F 9C 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EE049BF2B0, 16 bytes long.
 Data: < /&#156; &#238;           > 88 2F 9C 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EE049BB320, 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 0x000001EE049BF440, 16 bytes long.
 Data: <`/&#156; &#238;           > 60 2F 9C 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001EE049C2F60, 992 bytes long.
 Data: <@&#244;&#155; &#238;    &#179;&#155; &#238;   > 40 F4 9B 04 EE 01 00 00 20 B3 9B 04 EE 01 00 00 
{89} normal block at 0x000001EE049BB4A0, 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 0x000001EE049B6F80, 16 bytes long.
 Data: < &#214;&#155; &#238;           > 10 D6 9B 04 EE 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001EE049BD610, 40 bytes long.
 Data: < o&#155; &#238;   &#160;&#180;&#155; &#238;   > 80 6F 9B 04 EE 01 00 00 A0 B4 9B 04 EE 01 00 00 
{66} normal block at 0x000001EE049B70C0, 16 bytes long.
 Data: < &#234;?d&#246;           > 80 EA 3F 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EE049B6B70, 16 bytes long.
 Data: <@&#233;?d&#246;           > 40 E9 3F 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EE049B6530, 16 bytes long.
 Data: <&#248;W<d&#246;           > F8 57 3C 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EE049B6A30, 16 bytes long.
 Data: <&#216;W<d&#246;           > D8 57 3C 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EE049B7390, 16 bytes long.
 Data: <P <d&#246;           > 50 04 3C 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EE049B65D0, 16 bytes long.
 Data: <0 <d&#246;           > 30 04 3C 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EE049B6990, 16 bytes long.
 Data: <&#224; <d&#246;           > E0 02 3C 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EE049B73E0, 16 bytes long.
 Data: <  <d&#246;           > 10 04 3C 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EE049B6940, 16 bytes long.
 Data: <p <d&#246;           > 70 04 3C 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001EE049B6E40, 16 bytes long.
 Data: < &#192;:d&#246;           > 18 C0 3A 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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