Task 38582129

Name HIF2A_A10_A38_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND4174_0
Workunit 31546491
Created 12 Dec 2025, 21:36:55 UTC
Sent 12 Dec 2025, 21:37:04 UTC
Report deadline 17 Dec 2025, 21:37:04 UTC
Received 13 Dec 2025, 9:43:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 608932
Run time 2 hours 52 min 46 sec
CPU time 2 hours 39 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,157.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 445.95 MB
Peak swap size 6.45 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
22:47:17 (37716): wrapper (7.9.26016): starting
22:47:17 (37716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A38_0.pdb
QB_A10_A38_0.xml
QB_A10_A38_equil.pdb
QB_A10_A38.inpcrd
QB_A10_A38_input.yaml
QB_A10_A38_mdlambda.pdb
QB_A10_A38_min.pdb
QB_A10_A38_npt.pdb
QB_A10_A38.pdb
QB_A10_A38.prmtop
QB_A10_A38_sys.xml
QB_A10_A38_therm.pdb
run.bat
run.sh
22:47:28 (37716): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:47:28 (37716): 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) : {3835169} normal block at 0x000001D6AEF46F60, 8 bytes long.
 Data: <        > 00 00 EE AE D6 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001D6B0BB83F0, 1080 bytes long.
 Data: < <      0       > 8C 3C 00 00 CD CD CD CD 30 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D6AEF527E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:02:28 (36564): wrapper (7.9.26016): starting
07:02:28 (36564): 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
09:40:41 (36564): C:/Windows/system32/cmd.exe exited; CPU time 8909.593750
09:40:41 (36564): 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: 194424274 bytes.
Dumping objects ->
{3849940} normal block at 0x0000019EAA550C30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849929} normal block at 0x0000019EAA550D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849918} normal block at 0x0000019EAA550ED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849907} normal block at 0x0000019EAA550B50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849896} normal block at 0x0000019EAA550840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849865} normal block at 0x0000019EAA646320, 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) : {3849852} normal block at 0x0000019EA8AE7460, 8 bytes long.
 Data: <  &#168;&#168;&#158;   > 00 00 A8 A8 9E 01 00 00 
{3848640} normal block at 0x0000019EA8AE6F10, 8 bytes long.
 Data: <&#192;%j&#170;&#158;   > C0 25 6A AA 9E 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000019EA8AF0B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019EA8ADB090, 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 0x0000019EA8AF27E0, 16 bytes long.
 Data: <&#248;B&#175;&#168;&#158;           > F8 42 AF A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019EA8AF2B50, 16 bytes long.
 Data: <&#208;B&#175;&#168;&#158;           > D0 42 AF A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019EA8AEC800, 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 0x0000019EA8AF1E80, 16 bytes long.
 Data: <&#168;B&#175;&#168;&#158;           > A8 42 AF A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019EA8AF21A0, 16 bytes long.
 Data: < B&#175;&#168;&#158;           > 80 42 AF A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019EA8AF2100, 16 bytes long.
 Data: <XB&#175;&#168;&#158;           > 58 42 AF A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019EA8AF2740, 16 bytes long.
 Data: <0B&#175;&#168;&#158;           > 30 42 AF A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019EA8AED9E0, 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 0x0000019EA8AF26F0, 16 bytes long.
 Data: < a&#173;&#168;&#158;           > 88 61 AD A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019EA8AEBFC0, 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 0x0000019EA8AF1C50, 16 bytes long.
 Data: <`a&#173;&#168;&#158;           > 60 61 AD A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019EA8AF1E30, 16 bytes long.
 Data: <8a&#173;&#168;&#158;           > 38 61 AD A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019EA8AF29C0, 16 bytes long.
 Data: < a&#173;&#168;&#158;           > 10 61 AD A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019EA8AF1FC0, 16 bytes long.
 Data: <&#232;`&#173;&#168;&#158;           > E8 60 AD A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019EA8AF2970, 16 bytes long.
 Data: <&#192;`&#173;&#168;&#158;           > C0 60 AD A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019EA8AF28D0, 16 bytes long.
 Data: < `&#173;&#168;&#158;           > 98 60 AD A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019EA8AEBA20, 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 0x0000019EA8AF2330, 16 bytes long.
 Data: <p`&#173;&#168;&#158;           > 70 60 AD A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019EA8AD6070, 320 bytes long.
 Data: <0#&#175;&#168;&#158;    &#186;&#174;&#168;&#158;   > 30 23 AF A8 9E 01 00 00 20 BA AE A8 9E 01 00 00 
{274} normal block at 0x0000019EA8AF2600, 16 bytes long.
 Data: < B&#175;&#168;&#158;           > 10 42 AF A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019EA8AF23D0, 16 bytes long.
 Data: <&#232;A&#175;&#168;&#158;           > E8 41 AF A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019EA8AEC7A0, 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 0x0000019EA8AF2290, 16 bytes long.
 Data: <&#192;A&#175;&#168;&#158;           > C0 41 AF A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019EA8AEC020, 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 0x0000019EA8AF25B0, 16 bytes long.
 Data: < A&#175;&#168;&#158;           > 08 41 AF A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019EA8AF2830, 16 bytes long.
 Data: <&#224;@&#175;&#168;&#158;           > E0 40 AF A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019EA8AF1D90, 16 bytes long.
 Data: <&#184;@&#175;&#168;&#158;           > B8 40 AF A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019EA8AF24C0, 16 bytes long.
 Data: < @&#175;&#168;&#158;           > 90 40 AF A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019EA8AF1CF0, 16 bytes long.
 Data: <h@&#175;&#168;&#158;           > 68 40 AF A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019EA8AF2060, 16 bytes long.
 Data: <@@&#175;&#168;&#158;           > 40 40 AF A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019EA8AF1ED0, 16 bytes long.
 Data: <P&#218;&#174;&#168;&#158;           > 50 DA AE A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019EA8AEDA50, 40 bytes long.
 Data: <&#208; &#175;&#168;&#158;    cd&#170;&#158;   > D0 1E AF A8 9E 01 00 00 20 63 64 AA 9E 01 00 00 
{260} normal block at 0x0000019EA8AF2790, 16 bytes long.
 Data: < @&#175;&#168;&#158;           > 20 40 AF A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019EA8AF2920, 16 bytes long.
 Data: <&#248;?&#175;&#168;&#158;           > F8 3F AF A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019EA8AEB9C0, 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 0x0000019EA8AF1F70, 16 bytes long.
 Data: <&#208;?&#175;&#168;&#158;           > D0 3F AF A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019EA8AF3FD0, 992 bytes long.
 Data: <p &#175;&#168;&#158;   &#192;&#185;&#174;&#168;&#158;   > 70 1F AF A8 9E 01 00 00 C0 B9 AE A8 9E 01 00 00 
{92} normal block at 0x0000019EA8AEC5C0, 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 0x0000019EA8AE7820, 16 bytes long.
 Data: < &#216;&#174;&#168;&#158;           > 90 D8 AE A8 9E 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000019EA8AED890, 40 bytes long.
 Data: < x&#174;&#168;&#158;   &#192;&#197;&#174;&#168;&#158;   > 20 78 AE A8 9E 01 00 00 C0 C5 AE A8 9E 01 00 00 
{69} normal block at 0x0000019EA8AE7370, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 0A 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019EA8AE6EC0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 0A 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019EA8AE6C90, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 07 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019EA8AE6F60, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 07 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019EA8AE72D0, 16 bytes long.
 Data: <P   &#246;           > 50 04 07 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019EA8AE77D0, 16 bytes long.
 Data: <0   &#246;           > 30 04 07 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019EA8AE6E70, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 07 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019EA8AE7640, 16 bytes long.
 Data: <    &#246;           > 10 04 07 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019EA8AE7AA0, 16 bytes long.
 Data: <p   &#246;           > 70 04 07 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019EA8AE7190, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 05 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra