Task 38582526

Name HIF2A_A21_A37_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND8489_0
Workunit 31546833
Created 13 Dec 2025, 6:44:51 UTC
Sent 13 Dec 2025, 6:44:53 UTC
Report deadline 18 Dec 2025, 6:44:53 UTC
Received 13 Dec 2025, 15:59:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 136959
Run time 8 hours 45 min 44 sec
CPU time 7 hours 33 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,506.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 408.27 MB
Peak swap size 1.14 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.5</core_client_version>
<![CDATA[
<stderr_txt>
08:16:11 (10876): wrapper (7.9.26016): starting
08:16:12 (10876): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A37_0.pdb
QB_A21_A37_0.xml
QB_A21_A37_equil.pdb
QB_A21_A37.inpcrd
QB_A21_A37_input.yaml
QB_A21_A37_mdlambda.pdb
QB_A21_A37_min.pdb
QB_A21_A37_npt.pdb
QB_A21_A37.pdb
QB_A21_A37.prmtop
QB_A21_A37_sys.xml
QB_A21_A37_therm.pdb
run.bat
run.sh
08:16:15 (10876): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:16:15 (10876): 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:\Data\BOINC\slots\1\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:\Data\BOINC\slots\1\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
16:58:25 (10876): C:/Windows/system32/cmd.exe exited; CPU time 27185.609375
16:58:25 (10876): called boinc_finish(0)
0 bytes in 0 Free Blocks.
494 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: 334853867 bytes.
Dumping objects ->
{3835224} normal block at 0x000002742DE0E740, 48 bytes long.
 Data: <PATH=D:\Data\BOI> 50 41 54 48 3D 44 3A 5C 44 61 74 61 5C 42 4F 49 
{3835213} normal block at 0x0000027430425990, 32 bytes long.
 Data: <HOME=D:\Data\BOI> 48 4F 4D 45 3D 44 3A 5C 44 61 74 61 5C 42 4F 49 
{3835202} normal block at 0x0000027430425CF0, 32 bytes long.
 Data: <TMP=D:\Data\BOIN> 54 4D 50 3D 44 3A 5C 44 61 74 61 5C 42 4F 49 4E 
{3835191} normal block at 0x0000027430425750, 32 bytes long.
 Data: <TEMP=D:\Data\BOI> 54 45 4D 50 3D 44 3A 5C 44 61 74 61 5C 42 4F 49 
{3835180} normal block at 0x0000027430425F30, 32 bytes long.
 Data: <TMPDIR=D:\Data\B> 54 4D 50 44 49 52 3D 44 3A 5C 44 61 74 61 5C 42 
{3835149} normal block at 0x000002742DE0E6D0, 48 bytes long.
 Data: <PATH=D:\Data\BOI> 50 41 54 48 3D 44 3A 5C 44 61 74 61 5C 42 4F 49 
{3835138} normal block at 0x000002743049A0B0, 159 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) : {3835135} normal block at 0x000002742DE08E80, 8 bytes long.
 Data: <  &#243;-t   > 00 00 F3 2D 74 02 00 00 
{3834531} normal block at 0x000002743049A5F0, 159 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000002742DE08D40, 8 bytes long.
 Data: <&#192;&#130;>0t   > C0 82 3E 30 74 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002742DE13040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002742DDF9FC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000002742DE14350, 16 bytes long.
 Data: <&#184;&#237;&#224;-t           > B8 ED E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002742DE14300, 16 bytes long.
 Data: < &#237;&#224;-t           > 90 ED E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002742DE0F870, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000002742DE14030, 16 bytes long.
 Data: <h&#237;&#224;-t           > 68 ED E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002742DE13FE0, 16 bytes long.
 Data: <@&#237;&#224;-t           > 40 ED E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002742DE14760, 16 bytes long.
 Data: < &#237;&#224;-t           > 18 ED E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002742DE142B0, 16 bytes long.
 Data: <&#240;&#236;&#224;-t           > F0 EC E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002742DE0E120, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000002742DE14EE0, 16 bytes long.
 Data: <&#200;&#239;&#224;-t           > C8 EF E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002742DE0FC90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000002742DE14710, 16 bytes long.
 Data: <&#160;&#239;&#224;-t           > A0 EF E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002742DE14E40, 16 bytes long.
 Data: <x&#239;&#224;-t           > 78 EF E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002742DE14D50, 16 bytes long.
 Data: <P&#239;&#224;-t           > 50 EF E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002742DE145D0, 16 bytes long.
 Data: <(&#239;&#224;-t           > 28 EF E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002742DE14D00, 16 bytes long.
 Data: < &#239;&#224;-t           > 00 EF E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002742DE14CB0, 16 bytes long.
 Data: <&#216;&#238;&#224;-t           > D8 EE E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002742DE0F6F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000002742DE14B70, 16 bytes long.
 Data: <&#176;&#238;&#224;-t           > B0 EE E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002742DE0EEB0, 320 bytes long.
 Data: <pK&#225;-t   &#240;&#246;&#224;-t   > 70 4B E1 2D 74 02 00 00 F0 F6 E0 2D 74 02 00 00 
{269} normal block at 0x000002742DE141C0, 16 bytes long.
 Data: <&#208;&#236;&#224;-t           > D0 EC E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002742DE14800, 16 bytes long.
 Data: <&#168;&#236;&#224;-t           > A8 EC E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002742DE0F150, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000002742DE146C0, 16 bytes long.
 Data: < &#236;&#224;-t           > 80 EC E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002742DE0F0F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000002742DE14260, 16 bytes long.
 Data: <&#200;&#235;&#224;-t           > C8 EB E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002742DE14C60, 16 bytes long.
 Data: <&#160;&#235;&#224;-t           > A0 EB E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002742DE14940, 16 bytes long.
 Data: <x&#235;&#224;-t           > 78 EB E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002742DE14E90, 16 bytes long.
 Data: <P&#235;&#224;-t           > 50 EB E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002742DE14C10, 16 bytes long.
 Data: <(&#235;&#224;-t           > 28 EB E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002742DE147B0, 16 bytes long.
 Data: < &#235;&#224;-t           > 00 EB E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002742DE143F0, 16 bytes long.
 Data: < &#229;&#224;-t           > 10 E5 E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002742DE0E510, 40 bytes long.
 Data: <&#240;C&#225;-t   &#208;&#230;&#224;-t   > F0 43 E1 2D 74 02 00 00 D0 E6 E0 2D 74 02 00 00 
{255} normal block at 0x000002742DE140D0, 16 bytes long.
 Data: <&#224;&#234;&#224;-t           > E0 EA E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002742DE14BC0, 16 bytes long.
 Data: <&#184;&#234;&#224;-t           > B8 EA E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002742DE0FE10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000002742DE14DF0, 16 bytes long.
 Data: < &#234;&#224;-t           > 90 EA E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002742DE0EA90, 992 bytes long.
 Data: <&#240;M&#225;-t    &#254;&#224;-t   > F0 4D E1 2D 74 02 00 00 10 FE E0 2D 74 02 00 00 
{87} normal block at 0x000002742DE0FBD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000002742DE08E30, 16 bytes long.
 Data: <&#192;&#227;&#224;-t           > C0 E3 E0 2D 74 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002742DE0E3C0, 40 bytes long.
 Data: <0&#142;&#224;-t   &#208;&#251;&#224;-t   > 30 8E E0 2D 74 02 00 00 D0 FB E0 2D 74 02 00 00 
{64} normal block at 0x000002742DE08070, 16 bytes long.
 Data: < &#234;{&#154;&#247;           > 80 EA 7B 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002742DE08DE0, 16 bytes long.
 Data: <@&#233;{&#154;&#247;           > 40 E9 7B 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002742DE08CF0, 16 bytes long.
 Data: <&#248;Wx&#154;&#247;           > F8 57 78 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002742DE08980, 16 bytes long.
 Data: <&#216;Wx&#154;&#247;           > D8 57 78 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002742DE08390, 16 bytes long.
 Data: <P x&#154;&#247;           > 50 04 78 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002742DE08A70, 16 bytes long.
 Data: <0 x&#154;&#247;           > 30 04 78 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002742DE08110, 16 bytes long.
 Data: <&#224; x&#154;&#247;           > E0 02 78 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002742DE08C50, 16 bytes long.
 Data: <  x&#154;&#247;           > 10 04 78 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002742DE08A20, 16 bytes long.
 Data: <p x&#154;&#247;           > 70 04 78 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002742DE08B10, 16 bytes long.
 Data: < &#192;v&#154;&#247;           > 18 C0 76 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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