Task 38629021

Name HIF2A_2_A18_A08_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND2447_0
Workunit 31578575
Created 25 Apr 2026, 0:22:13 UTC
Sent 25 Apr 2026, 0:22:29 UTC
Report deadline 30 Apr 2026, 0:22:29 UTC
Received 25 Apr 2026, 15:21:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650843
Run time 2 hours 42 min 38 sec
CPU time 2 hours 37 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,187.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 489.85 MB
Peak swap size 8.01 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:39:20 (6884): wrapper (7.9.26016): starting
08:39:20 (6884): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
08:39:22 (6884): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:39:22 (6884): 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.
tar: run.log: file changed as we read it
11:21:04 (6884): C:/Windows/system32/cmd.exe exited; CPU time 9471.484375
11:21:04 (6884): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 175733455 bytes.
Dumping objects ->
{3835227} normal block at 0x0000023ED9AC2C70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000023ED7CF3DA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x0000023ED7CF3D30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835194} normal block at 0x0000023ED7CF3860, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x0000023ED7CF3F60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835152} normal block at 0x0000023ED9A67260, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835141} normal block at 0x0000023ED9A7E050, 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) : {3835138} normal block at 0x0000023ED7CECFF0, 8 bytes long.
 Data: <   &#216;>   > 00 00 1D D8 3E 02 00 00 
{3834545} normal block at 0x0000023ED9A7DE40, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000023ED7CED090, 8 bytes long.
 Data: <&#160;&#213;&#205;&#215;>   > A0 D5 CD D7 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000023ED7CE0AD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023ED7CE21D0, 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 0x0000023ED7CF4EC0, 16 bytes long.
 Data: <XW&#207;&#215;>           > 58 57 CF D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023ED7CF4470, 16 bytes long.
 Data: <0W&#207;&#215;>           > 30 57 CF D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023ED7CF0A70, 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 0x0000023ED7CF4B00, 16 bytes long.
 Data: < W&#207;&#215;>           > 08 57 CF D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023ED7CF4BF0, 16 bytes long.
 Data: <&#224;V&#207;&#215;>           > E0 56 CF D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023ED7CF4E20, 16 bytes long.
 Data: <&#184;V&#207;&#215;>           > B8 56 CF D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023ED7CF5320, 16 bytes long.
 Data: < V&#207;&#215;>           > 90 56 CF D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023ED7CF3E80, 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 0x0000023ED7CF4F60, 16 bytes long.
 Data: <X&#179;&#205;&#215;>           > 58 B3 CD D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023ED7CF0CB0, 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 0x0000023ED7CF4650, 16 bytes long.
 Data: <0&#179;&#205;&#215;>           > 30 B3 CD D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023ED7CF46F0, 16 bytes long.
 Data: < &#179;&#205;&#215;>           > 08 B3 CD D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023ED7CF5140, 16 bytes long.
 Data: <&#224;&#178;&#205;&#215;>           > E0 B2 CD D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023ED7CF5280, 16 bytes long.
 Data: <&#184;&#178;&#205;&#215;>           > B8 B2 CD D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023ED7CF4DD0, 16 bytes long.
 Data: < &#178;&#205;&#215;>           > 90 B2 CD D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023ED7CF53C0, 16 bytes long.
 Data: <h&#178;&#205;&#215;>           > 68 B2 CD D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023ED7CF08F0, 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 0x0000023ED7CF4E70, 16 bytes long.
 Data: <@&#178;&#205;&#215;>           > 40 B2 CD D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023ED7CDB240, 320 bytes long.
 Data: <pN&#207;&#215;>   &#240; &#207;&#215;>   > 70 4E CF D7 3E 02 00 00 F0 08 CF D7 3E 02 00 00 
{277} normal block at 0x0000023ED7CF5000, 16 bytes long.
 Data: <pV&#207;&#215;>           > 70 56 CF D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023ED7CF4A10, 16 bytes long.
 Data: <HV&#207;&#215;>           > 48 56 CF D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023ED7CF0FB0, 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 0x0000023ED7CF4A60, 16 bytes long.
 Data: < V&#207;&#215;>           > 20 56 CF D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023ED7CF1490, 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 0x0000023ED7CF49C0, 16 bytes long.
 Data: <hU&#207;&#215;>           > 68 55 CF D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023ED7CF5190, 16 bytes long.
 Data: <@U&#207;&#215;>           > 40 55 CF D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023ED7CF4790, 16 bytes long.
 Data: < U&#207;&#215;>           > 18 55 CF D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023ED7CF4C40, 16 bytes long.
 Data: <&#240;T&#207;&#215;>           > F0 54 CF D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023ED7CF45B0, 16 bytes long.
 Data: <&#200;T&#207;&#215;>           > C8 54 CF D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023ED7CF4600, 16 bytes long.
 Data: <&#160;T&#207;&#215;>           > A0 54 CF D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023ED7CF4BA0, 16 bytes long.
 Data: <p;&#207;&#215;>           > 70 3B CF D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023ED7CF3B70, 40 bytes long.
 Data: <&#160;K&#207;&#215;>   `r&#166;&#217;>   > A0 4B CF D7 3E 02 00 00 60 72 A6 D9 3E 02 00 00 
{263} normal block at 0x0000023ED7CF4970, 16 bytes long.
 Data: < T&#207;&#215;>           > 80 54 CF D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023ED7CF4D80, 16 bytes long.
 Data: <XT&#207;&#215;>           > 58 54 CF D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023ED7CF14F0, 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 0x0000023ED7CF4C90, 16 bytes long.
 Data: <0T&#207;&#215;>           > 30 54 CF D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023ED7CF5430, 992 bytes long.
 Data: < L&#207;&#215;>   &#240; &#207;&#215;>   > 90 4C CF D7 3E 02 00 00 F0 14 CF D7 3E 02 00 00 
{95} normal block at 0x0000023ED7CF09B0, 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 0x0000023ED7CED540, 16 bytes long.
 Data: <P&#241;&#205;&#215;>           > 50 F1 CD D7 3E 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000023ED7CDF150, 40 bytes long.
 Data: <@&#213;&#206;&#215;>   &#176;	&#207;&#215;>   > 40 D5 CE D7 3E 02 00 00 B0 09 CF D7 3E 02 00 00 
{72} normal block at 0x0000023ED7CEDE50, 16 bytes long.
 Data: < &#234;&#164;|&#246;           > 80 EA A4 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023ED7CEDDB0, 16 bytes long.
 Data: <@&#233;&#164;|&#246;           > 40 E9 A4 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023ED7CED770, 16 bytes long.
 Data: <&#248;W&#161;|&#246;           > F8 57 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023ED7CED720, 16 bytes long.
 Data: <&#216;W&#161;|&#246;           > D8 57 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023ED7CED680, 16 bytes long.
 Data: <P &#161;|&#246;           > 50 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023ED7CED3B0, 16 bytes long.
 Data: <0 &#161;|&#246;           > 30 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023ED7CECF00, 16 bytes long.
 Data: <&#224; &#161;|&#246;           > E0 02 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023ED7CED040, 16 bytes long.
 Data: <  &#161;|&#246;           > 10 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023ED7CED4F0, 16 bytes long.
 Data: <p &#161;|&#246;           > 70 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023ED7CED8B0, 16 bytes long.
 Data: < &#192;&#159;|&#246;           > 18 C0 9F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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