Task 38582790

Name HIF2A_A24_A13_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND8920_0
Workunit 31547044
Created 13 Dec 2025, 12:03:26 UTC
Sent 13 Dec 2025, 12:03:36 UTC
Report deadline 18 Dec 2025, 12:03:36 UTC
Received 14 Dec 2025, 4:00:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646677
Run time 6 hours 35 min 27 sec
CPU time 6 hours 35 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,847.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 466.58 MB
Peak swap size 12.65 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:27:18 (22416): wrapper (7.9.26016): starting
22:27:18 (22416): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A13_0.pdb
QB_A24_A13_0.xml
QB_A24_A13_equil.pdb
QB_A24_A13.inpcrd
QB_A24_A13_input.yaml
QB_A24_A13_mdlambda.pdb
QB_A24_A13_min.pdb
QB_A24_A13_npt.pdb
QB_A24_A13.pdb
QB_A24_A13.prmtop
QB_A24_A13_sys.xml
QB_A24_A13_therm.pdb
run.bat
run.sh
22:27:19 (22416): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:27:19 (22416): 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\10\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\10\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
05:00:37 (22416): C:/Windows/system32/cmd.exe exited; CPU time 23727.125000
05:00:37 (22416): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 325045469 bytes.
Dumping objects ->
{3835379} normal block at 0x000001C5CDE912C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835368} normal block at 0x000001C5CDE90FB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835357} normal block at 0x000001C5CDE90ED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835346} normal block at 0x000001C5CDE91330, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835335} normal block at 0x000001C5CDE91170, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835304} normal block at 0x000001C5CDF3C270, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x000001C5CDF9E510, 102 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) : {3835290} normal block at 0x000001C5CC1F5F70, 8 bytes long.
 Data: <  &#207;&#205;&#197;   > 00 00 CF CD C5 01 00 00 
{3834611} normal block at 0x000001C5CDF9E880, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001C5CC1F55C0, 8 bytes long.
 Data: <@U&#236;&#205;&#197;   > 40 55 EC CD C5 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001C5CC201F90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C5CC1EB200, 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 0x000001C5CC202F30, 16 bytes long.
 Data: < @ &#204;&#197;           > 88 40 20 CC C5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C5CC202EE0, 16 bytes long.
 Data: <`@ &#204;&#197;           > 60 40 20 CC C5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C5CC1FBE30, 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 0x000001C5CC203980, 16 bytes long.
 Data: <8@ &#204;&#197;           > 38 40 20 CC C5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C5CC203930, 16 bytes long.
 Data: < @ &#204;&#197;           > 10 40 20 CC C5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C5CC203390, 16 bytes long.
 Data: <&#232;? &#204;&#197;           > E8 3F 20 CC C5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C5CC2037F0, 16 bytes long.
 Data: <&#192;? &#204;&#197;           > C0 3F 20 CC C5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C5CC1FA870, 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 0x000001C5CC203610, 16 bytes long.
 Data: <&#216;Q &#204;&#197;           > D8 51 1E CC C5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C5CC1FBFB0, 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 0x000001C5CC203B60, 16 bytes long.
 Data: <&#176;Q &#204;&#197;           > B0 51 1E CC C5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C5CC203700, 16 bytes long.
 Data: < Q &#204;&#197;           > 88 51 1E CC C5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C5CC203520, 16 bytes long.
 Data: <`Q &#204;&#197;           > 60 51 1E CC C5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C5CC203430, 16 bytes long.
 Data: <8Q &#204;&#197;           > 38 51 1E CC C5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C5CC2039D0, 16 bytes long.
 Data: < Q &#204;&#197;           > 10 51 1E CC C5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C5CC203070, 16 bytes long.
 Data: <&#232;P &#204;&#197;           > E8 50 1E CC C5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C5CC1FBF50, 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 0x000001C5CC202E40, 16 bytes long.
 Data: <&#192;P &#204;&#197;           > C0 50 1E CC C5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C5CC1E50C0, 320 bytes long.
 Data: <@. &#204;&#197;   P&#191; &#204;&#197;   > 40 2E 20 CC C5 01 00 00 50 BF 1F CC C5 01 00 00 
{273} normal block at 0x000001C5CC202E90, 16 bytes long.
 Data: <&#160;? &#204;&#197;           > A0 3F 20 CC C5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C5CC203CF0, 16 bytes long.
 Data: <x? &#204;&#197;           > 78 3F 20 CC C5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C5CC1FC610, 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 0x000001C5CC203020, 16 bytes long.
 Data: <P? &#204;&#197;           > 50 3F 20 CC C5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C5CC1FC190, 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 0x000001C5CC2033E0, 16 bytes long.
 Data: < > &#204;&#197;           > 98 3E 20 CC C5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C5CC2031B0, 16 bytes long.
 Data: <p> &#204;&#197;           > 70 3E 20 CC C5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C5CC2030C0, 16 bytes long.
 Data: <H> &#204;&#197;           > 48 3E 20 CC C5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C5CC203160, 16 bytes long.
 Data: < > &#204;&#197;           > 20 3E 20 CC C5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C5CC2035C0, 16 bytes long.
 Data: <&#248;= &#204;&#197;           > F8 3D 20 CC C5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C5CC203CA0, 16 bytes long.
 Data: <&#208;= &#204;&#197;           > D0 3D 20 CC C5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C5CC2032A0, 16 bytes long.
 Data: < &#171; &#204;&#197;           > 80 AB 1F CC C5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C5CC1FAB80, 40 bytes long.
 Data: <&#160;2 &#204;&#197;   p&#194;&#243;&#205;&#197;   > A0 32 20 CC C5 01 00 00 70 C2 F3 CD C5 01 00 00 
{259} normal block at 0x000001C5CC203C50, 16 bytes long.
 Data: <&#176;= &#204;&#197;           > B0 3D 20 CC C5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C5CC2037A0, 16 bytes long.
 Data: < = &#204;&#197;           > 88 3D 20 CC C5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C5CC1FC3D0, 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 0x000001C5CC203110, 16 bytes long.
 Data: <`= &#204;&#197;           > 60 3D 20 CC C5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C5CC203D60, 992 bytes long.
 Data: < 1 &#204;&#197;   &#208;&#195; &#204;&#197;   > 10 31 20 CC C5 01 00 00 D0 C3 1F CC C5 01 00 00 
{91} normal block at 0x000001C5CC1FC070, 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 0x000001C5CC1F5CA0, 16 bytes long.
 Data: <&#240;&#164; &#204;&#197;           > F0 A4 1F CC C5 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001C5CC1FA4F0, 40 bytes long.
 Data: <&#160;\ &#204;&#197;   p&#192; &#204;&#197;   > A0 5C 1F CC C5 01 00 00 70 C0 1F CC C5 01 00 00 
{68} normal block at 0x000001C5CC1F5E30, 16 bytes long.
 Data: < &#234;~&#253;&#246;           > 80 EA 7E FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C5CC1F6420, 16 bytes long.
 Data: <@&#233;~&#253;&#246;           > 40 E9 7E FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C5CC1F5B10, 16 bytes long.
 Data: <&#248;W{&#253;&#246;           > F8 57 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C5CC1F57F0, 16 bytes long.
 Data: <&#216;W{&#253;&#246;           > D8 57 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C5CC1F5C50, 16 bytes long.
 Data: <P {&#253;&#246;           > 50 04 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C5CC1F59D0, 16 bytes long.
 Data: <0 {&#253;&#246;           > 30 04 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C5CC1F6380, 16 bytes long.
 Data: <&#224; {&#253;&#246;           > E0 02 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C5CC1F5DE0, 16 bytes long.
 Data: <  {&#253;&#246;           > 10 04 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C5CC1F6010, 16 bytes long.
 Data: <p {&#253;&#246;           > 70 04 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C5CC1F5ED0, 16 bytes long.
 Data: < &#192;y&#253;&#246;           > 18 C0 79 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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