Task 38583274

Name HIF2A_A18_A07_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND6559_0
Workunit 31547435
Created 14 Dec 2025, 0:11:14 UTC
Sent 14 Dec 2025, 0:11:20 UTC
Report deadline 19 Dec 2025, 0:11:20 UTC
Received 14 Dec 2025, 3:23:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642403
Run time 3 hours 12 min 5 sec
CPU time 3 hours 21 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,753.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 557.45 MB
Peak swap size 24.73 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:13:13 (21668): wrapper (7.9.26016): starting
01:13:13 (21668): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A07_0.pdb
QB_A18_A07_0.xml
QB_A18_A07_equil.pdb
QB_A18_A07.inpcrd
QB_A18_A07_input.yaml
QB_A18_A07_mdlambda.pdb
QB_A18_A07_min.pdb
QB_A18_A07_npt.pdb
QB_A18_A07.pdb
QB_A18_A07.prmtop
QB_A18_A07_sys.xml
QB_A18_A07_therm.pdb
run.bat
run.sh
01:13:14 (21668): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:13:14 (21668): 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\4\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\4\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
04:23:06 (21668): C:/Windows/system32/cmd.exe exited; CPU time 12086.375000
04:23:06 (21668): called boinc_finish(0)
0 bytes in 0 Free Blocks.
428 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: 217552426 bytes.
Dumping objects ->
{3835236} normal block at 0x000001F0547C6440, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001F0547C6910, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001F0547C5F00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x000001F052985D30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000001F052985CC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x000001F05473B190, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x000001F05474D590, 86 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) : {3835147} normal block at 0x000001F05297BB90, 8 bytes long.
 Data: <  &#147;R&#240;   > 00 00 93 52 F0 01 00 00 
{3834545} normal block at 0x000001F05474E210, 86 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001F05297C130, 8 bytes long.
 Data: <&#224;T R&#240;   > E0 54 98 52 F0 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001F052970AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F052972290, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001F052987110, 16 bytes long.
 Data: <&#168;t R&#240;           > A8 74 98 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F0529869E0, 16 bytes long.
 Data: < t R&#240;           > 80 74 98 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F0529828B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001F0529870C0, 16 bytes long.
 Data: <Xt R&#240;           > 58 74 98 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F052986F30, 16 bytes long.
 Data: <0t R&#240;           > 30 74 98 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F052986620, 16 bytes long.
 Data: < t R&#240;           > 08 74 98 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F052986260, 16 bytes long.
 Data: <&#224;s R&#240;           > E0 73 98 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F052985EF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001F052986990, 16 bytes long.
 Data: <&#168;&#180;&#150;R&#240;           > A8 B4 96 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F0529819B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001F052986670, 16 bytes long.
 Data: < &#180;&#150;R&#240;           > 80 B4 96 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F052986BC0, 16 bytes long.
 Data: <X&#180;&#150;R&#240;           > 58 B4 96 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F0529865D0, 16 bytes long.
 Data: <0&#180;&#150;R&#240;           > 30 B4 96 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F052986DA0, 16 bytes long.
 Data: < &#180;&#150;R&#240;           > 08 B4 96 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F052986EE0, 16 bytes long.
 Data: <&#224;&#179;&#150;R&#240;           > E0 B3 96 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F0529868F0, 16 bytes long.
 Data: <&#184;&#179;&#150;R&#240;           > B8 B3 96 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F052982790, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001F052986D50, 16 bytes long.
 Data: < &#179;&#150;R&#240;           > 90 B3 96 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F05296B390, 320 bytes long.
 Data: <Pm R&#240;    ' R&#240;   > 50 6D 98 52 F0 01 00 00 90 27 98 52 F0 01 00 00 
{278} normal block at 0x000001F052986210, 16 bytes long.
 Data: <&#192;s R&#240;           > C0 73 98 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F0529861C0, 16 bytes long.
 Data: < s R&#240;           > 98 73 98 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F052982550, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001F052986D00, 16 bytes long.
 Data: <ps R&#240;           > 70 73 98 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F052982610, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001F052986F80, 16 bytes long.
 Data: <&#184;r R&#240;           > B8 72 98 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F052986580, 16 bytes long.
 Data: < r R&#240;           > 90 72 98 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F052986490, 16 bytes long.
 Data: <hr R&#240;           > 68 72 98 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F052986AD0, 16 bytes long.
 Data: <@r R&#240;           > 40 72 98 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F0529868A0, 16 bytes long.
 Data: < r R&#240;           > 18 72 98 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F052986B20, 16 bytes long.
 Data: <&#240;q R&#240;           > F0 71 98 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F052987020, 16 bytes long.
 Data: < [ R&#240;           > 00 5B 98 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F052985B00, 40 bytes long.
 Data: < p R&#240;    &#177;sT&#240;   > 20 70 98 52 F0 01 00 00 90 B1 73 54 F0 01 00 00 
{264} normal block at 0x000001F052986B70, 16 bytes long.
 Data: <&#208;q R&#240;           > D0 71 98 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F052986E40, 16 bytes long.
 Data: <&#168;q R&#240;           > A8 71 98 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F052982370, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001F052987070, 16 bytes long.
 Data: < q R&#240;           > 80 71 98 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F052987180, 992 bytes long.
 Data: <pp R&#240;   p# R&#240;   > 70 70 98 52 F0 01 00 00 70 23 98 52 F0 01 00 00 
{96} normal block at 0x000001F052982250, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001F05297BA50, 16 bytes long.
 Data: <P\ R&#240;           > 50 5C 98 52 F0 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001F052985C50, 40 bytes long.
 Data: <P&#186;&#151;R&#240;   P" R&#240;   > 50 BA 97 52 F0 01 00 00 50 22 98 52 F0 01 00 00 
{73} normal block at 0x000001F05297B2D0, 16 bytes long.
 Data: < &#234; =&#246;           > 80 EA 0D 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F05297B5F0, 16 bytes long.
 Data: <@&#233; =&#246;           > 40 E9 0D 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F05297BD70, 16 bytes long.
 Data: <&#248;W =&#246;           > F8 57 0A 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F05297C090, 16 bytes long.
 Data: <&#216;W =&#246;           > D8 57 0A 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F05297BEB0, 16 bytes long.
 Data: <P  =&#246;           > 50 04 0A 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F05297B730, 16 bytes long.
 Data: <0  =&#246;           > 30 04 0A 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F05297BC30, 16 bytes long.
 Data: <&#224;  =&#246;           > E0 02 0A 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F05297BC80, 16 bytes long.
 Data: <   =&#246;           > 10 04 0A 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F05297BE10, 16 bytes long.
 Data: <p  =&#246;           > 70 04 0A 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F05297BF50, 16 bytes long.
 Data: < &#192; =&#246;           > 18 C0 08 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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