Task 38583437

Name HIF2A_A41_A01_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND1206_0
Workunit 31547571
Created 14 Dec 2025, 5:05:04 UTC
Sent 14 Dec 2025, 5:05:09 UTC
Report deadline 19 Dec 2025, 5:05:09 UTC
Received 14 Dec 2025, 13:06:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 3 hours 4 min 44 sec
CPU time 3 hours 1 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 483.01 MB
Peak swap size 12.57 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:40:10 (13116): wrapper (7.9.26016): starting
03:40:10 (13116): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A01_0.pdb
QB_A41_A01_0.xml
QB_A41_A01_equil.pdb
QB_A41_A01.inpcrd
QB_A41_A01_input.yaml
QB_A41_A01_mdlambda.pdb
QB_A41_A01_min.pdb
QB_A41_A01_npt.pdb
QB_A41_A01.pdb
QB_A41_A01.prmtop
QB_A41_A01_sys.xml
QB_A41_A01_therm.pdb
run.bat
run.sh
03:40:11 (13116): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:40:11 (13116): 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\8\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\8\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
06:44:01 (13116): C:/Windows/system32/cmd.exe exited; CPU time 10894.984375
06:44:01 (13116): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 176843147 bytes.
Dumping objects ->
{3835566} normal block at 0x000001820B5E2AC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000001820B5E2A50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000001820B5E2CF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x000001820B5E2DD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x000001820B5E2BA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x000001820D4354A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000001820D27EBF0, 235 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) : {3835477} normal block at 0x000001820B5DD8D0, 8 bytes long.
 Data: <  ( &#130;   > 00 00 28 0D 82 01 00 00 
{3834701} normal block at 0x000001820D27EEA0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001820B5DD330, 8 bytes long.
 Data: < &#145;` &#130;   > 10 91 60 0B 82 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001820B5D1100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001820B5D1880, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001820B5E3F50, 16 bytes long.
 Data: <&#200;M^ &#130;           > C8 4D 5E 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001820B5E3AA0, 16 bytes long.
 Data: <&#160;M^ &#130;           > A0 4D 5E 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001820B5E0650, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001820B5E3780, 16 bytes long.
 Data: <xM^ &#130;           > 78 4D 5E 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001820B5E3960, 16 bytes long.
 Data: <PM^ &#130;           > 50 4D 5E 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001820B5E3870, 16 bytes long.
 Data: <(M^ &#130;           > 28 4D 5E 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001820B5E3F00, 16 bytes long.
 Data: < M^ &#130;           > 00 4D 5E 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001820B5CC310, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001820B5E4270, 16 bytes long.
 Data: <h&#238;\ &#130;           > 68 EE 5C 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001820B5E0B30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001820B5E3EB0, 16 bytes long.
 Data: <@&#238;\ &#130;           > 40 EE 5C 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001820B5E3820, 16 bytes long.
 Data: < &#238;\ &#130;           > 18 EE 5C 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001820B5E3730, 16 bytes long.
 Data: <&#240;&#237;\ &#130;           > F0 ED 5C 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001820B5E45E0, 16 bytes long.
 Data: <&#200;&#237;\ &#130;           > C8 ED 5C 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001820B5E4040, 16 bytes long.
 Data: <&#160;&#237;\ &#130;           > A0 ED 5C 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001820B5E4630, 16 bytes long.
 Data: <x&#237;\ &#130;           > 78 ED 5C 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001820B5E0D10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001820B5E39B0, 16 bytes long.
 Data: <P&#237;\ &#130;           > 50 ED 5C 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001820B5CED50, 320 bytes long.
 Data: <&#176;9^ &#130;     ^ &#130;   > B0 39 5E 0B 82 01 00 00 10 0D 5E 0B 82 01 00 00 
{272} normal block at 0x000001820B5E3D20, 16 bytes long.
 Data: <&#224;L^ &#130;           > E0 4C 5E 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001820B5E3FA0, 16 bytes long.
 Data: <&#184;L^ &#130;           > B8 4C 5E 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001820B5E0410, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001820B5E41D0, 16 bytes long.
 Data: < L^ &#130;           > 90 4C 5E 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001820B5E0470, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001820B5E4590, 16 bytes long.
 Data: <&#216;K^ &#130;           > D8 4B 5E 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001820B5E43B0, 16 bytes long.
 Data: <&#176;K^ &#130;           > B0 4B 5E 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001820B5E4180, 16 bytes long.
 Data: < K^ &#130;           > 88 4B 5E 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001820B5E3A50, 16 bytes long.
 Data: <`K^ &#130;           > 60 4B 5E 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001820B5E4540, 16 bytes long.
 Data: <8K^ &#130;           > 38 4B 5E 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001820B5E3A00, 16 bytes long.
 Data: < K^ &#130;           > 10 4B 5E 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001820B5E3B90, 16 bytes long.
 Data: <0&#189;\ &#130;           > 30 BD 5C 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001820B5CBD30, 40 bytes long.
 Data: < ;^ &#130;   &#160;TC &#130;   > 90 3B 5E 0B 82 01 00 00 A0 54 43 0D 82 01 00 00 
{258} normal block at 0x000001820B5E4310, 16 bytes long.
 Data: <&#240;J^ &#130;           > F0 4A 5E 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001820B5E36E0, 16 bytes long.
 Data: <&#200;J^ &#130;           > C8 4A 5E 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001820B5E0950, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001820B5E44A0, 16 bytes long.
 Data: <&#160;J^ &#130;           > A0 4A 5E 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001820B5E4AA0, 992 bytes long.
 Data: <&#160;D^ &#130;   P	^ &#130;   > A0 44 5E 0B 82 01 00 00 50 09 5E 0B 82 01 00 00 
{90} normal block at 0x000001820B5E03B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001820B5DD5B0, 16 bytes long.
 Data: < &#250;\ &#130;           > 80 FA 5C 0B 82 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001820B5CFA80, 40 bytes long.
 Data: <&#176;&#213;] &#130;   &#176; ^ &#130;   > B0 D5 5D 0B 82 01 00 00 B0 03 5E 0B 82 01 00 00 
{67} normal block at 0x000001820B5DCF70, 16 bytes long.
 Data: < &#234;&#188; &#247;           > 80 EA BC 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001820B5DD1A0, 16 bytes long.
 Data: <@&#233;&#188; &#247;           > 40 E9 BC 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001820B5DCDE0, 16 bytes long.
 Data: <&#248;W&#185; &#247;           > F8 57 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001820B5DCF20, 16 bytes long.
 Data: <&#216;W&#185; &#247;           > D8 57 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001820B5DD740, 16 bytes long.
 Data: <P &#185; &#247;           > 50 04 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001820B5DD6A0, 16 bytes long.
 Data: <0 &#185; &#247;           > 30 04 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001820B5DD2E0, 16 bytes long.
 Data: <&#224; &#185; &#247;           > E0 02 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001820B5DDA60, 16 bytes long.
 Data: <  &#185; &#247;           > 10 04 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001820B5DCCA0, 16 bytes long.
 Data: <p &#185; &#247;           > 70 04 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001820B5DD1F0, 16 bytes long.
 Data: < &#192;&#183; &#247;           > 18 C0 B7 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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