Task 38581455

Name HIF2A_A26_A20_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND3775_0
Workunit 31545977
Created 12 Dec 2025, 10:48:49 UTC
Sent 12 Dec 2025, 10:48:57 UTC
Report deadline 17 Dec 2025, 10:48:57 UTC
Received 12 Dec 2025, 17:38:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630359
Run time 3 hours 9 min 55 sec
CPU time 3 hours 7 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,400.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 488.46 MB
Peak swap size 12.51 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:29:40 (200928): wrapper (7.9.26016): starting
07:29:40 (200928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A20_0.pdb
QB_A26_A20_0.xml
QB_A26_A20_equil.pdb
QB_A26_A20.inpcrd
QB_A26_A20_input.yaml
QB_A26_A20_mdlambda.pdb
QB_A26_A20_min.pdb
QB_A26_A20_npt.pdb
QB_A26_A20.pdb
QB_A26_A20.prmtop
QB_A26_A20_sys.xml
QB_A26_A20_therm.pdb
run.bat
run.sh
07:29:41 (200928): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:29:41 (200928): 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\28\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\28\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
10:38:11 (200928): C:/Windows/system32/cmd.exe exited; CPU time 11248.625000
10:38:11 (200928): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 235621994 bytes.
Dumping objects ->
{3835633} normal block at 0x000001510669D060, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835622} normal block at 0x000001510669D140, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835611} normal block at 0x000001510669CC70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835600} normal block at 0x000001510669C3B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835589} normal block at 0x00000151049749E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835558} normal block at 0x00000151066E8170, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x00000151066FD3D0, 85 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) : {3835544} normal block at 0x000001510496D860, 8 bytes long.
 Data: <  &#216; Q   > 00 00 D8 04 51 01 00 00 
{3834735} normal block at 0x00000151066FC4D0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000001510496CF00, 8 bytes long.
 Data: <0&#215;&#149; Q   > 30 D7 95 04 51 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000015104962270, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001510495EFF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000015104975EB0, 16 bytes long.
 Data: <xd&#151; Q           > 78 64 97 04 51 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000015104976040, 16 bytes long.
 Data: <Pd&#151; Q           > 50 64 97 04 51 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001510496FC80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000015104975280, 16 bytes long.
 Data: <(d&#151; Q           > 28 64 97 04 51 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000015104975E10, 16 bytes long.
 Data: < d&#151; Q           > 00 64 97 04 51 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015104975640, 16 bytes long.
 Data: <&#216;c&#151; Q           > D8 63 97 04 51 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000151049755F0, 16 bytes long.
 Data: <&#176;c&#151; Q           > B0 63 97 04 51 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015104974820, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000015104975CD0, 16 bytes long.
 Data: <&#232;&#180;&#149; Q           > E8 B4 95 04 51 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001510496F800, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000015104975DC0, 16 bytes long.
 Data: <&#192;&#180;&#149; Q           > C0 B4 95 04 51 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000151049758C0, 16 bytes long.
 Data: < &#180;&#149; Q           > 98 B4 95 04 51 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015104975D70, 16 bytes long.
 Data: <p&#180;&#149; Q           > 70 B4 95 04 51 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015104975230, 16 bytes long.
 Data: <H&#180;&#149; Q           > 48 B4 95 04 51 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015104975FF0, 16 bytes long.
 Data: < &#180;&#149; Q           > 20 B4 95 04 51 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015104975C80, 16 bytes long.
 Data: <&#248;&#179;&#149; Q           > F8 B3 95 04 51 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001510496FC20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000015104975F50, 16 bytes long.
 Data: <&#208;&#179;&#149; Q           > D0 B3 95 04 51 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001510495B3D0, 320 bytes long.
 Data: <P_&#151; Q    &#252;&#150; Q   > 50 5F 97 04 51 01 00 00 20 FC 96 04 51 01 00 00 
{280} normal block at 0x0000015104975820, 16 bytes long.
 Data: < c&#151; Q           > 90 63 97 04 51 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015104975C30, 16 bytes long.
 Data: <hc&#151; Q           > 68 63 97 04 51 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001510496F680, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000151049755A0, 16 bytes long.
 Data: <@c&#151; Q           > 40 63 97 04 51 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001510496F620, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000015104975780, 16 bytes long.
 Data: < b&#151; Q           > 88 62 97 04 51 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015104975550, 16 bytes long.
 Data: <`b&#151; Q           > 60 62 97 04 51 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015104975410, 16 bytes long.
 Data: <8b&#151; Q           > 38 62 97 04 51 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000151049753C0, 16 bytes long.
 Data: < b&#151; Q           > 10 62 97 04 51 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000151049754B0, 16 bytes long.
 Data: <&#232;a&#151; Q           > E8 61 97 04 51 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000151049751E0, 16 bytes long.
 Data: <&#192;a&#151; Q           > C0 61 97 04 51 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015104975370, 16 bytes long.
 Data: <pI&#151; Q           > 70 49 97 04 51 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015104974970, 40 bytes long.
 Data: <pS&#151; Q   p n Q   > 70 53 97 04 51 01 00 00 70 81 6E 06 51 01 00 00 
{266} normal block at 0x0000015104975FA0, 16 bytes long.
 Data: <&#160;a&#151; Q           > A0 61 97 04 51 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000151049760E0, 16 bytes long.
 Data: <xa&#151; Q           > 78 61 97 04 51 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001510496F380, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000015104975190, 16 bytes long.
 Data: <Pa&#151; Q           > 50 61 97 04 51 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015104976150, 992 bytes long.
 Data: < Q&#151; Q    &#243;&#150; Q   > 90 51 97 04 51 01 00 00 80 F3 96 04 51 01 00 00 
{98} normal block at 0x000001510496F5C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001510496DCC0, 16 bytes long.
 Data: <&#176;G&#151; Q           > B0 47 97 04 51 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000151049747B0, 40 bytes long.
 Data: <&#192;&#220;&#150; Q   &#192;&#245;&#150; Q   > C0 DC 96 04 51 01 00 00 C0 F5 96 04 51 01 00 00 
{75} normal block at 0x000001510496DC70, 16 bytes long.
 Data: < &#234;vV&#246;           > 80 EA 76 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001510496D270, 16 bytes long.
 Data: <@&#233;vV&#246;           > 40 E9 76 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001510496D180, 16 bytes long.
 Data: <&#248;WsV&#246;           > F8 57 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001510496DB80, 16 bytes long.
 Data: <&#216;WsV&#246;           > D8 57 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001510496DA40, 16 bytes long.
 Data: <P sV&#246;           > 50 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001510496D9A0, 16 bytes long.
 Data: <0 sV&#246;           > 30 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001510496DE00, 16 bytes long.
 Data: <&#224; sV&#246;           > E0 02 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001510496DD60, 16 bytes long.
 Data: <  sV&#246;           > 10 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001510496D7C0, 16 bytes long.
 Data: <p sV&#246;           > 70 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001510496D4F0, 16 bytes long.
 Data: < &#192;qV&#246;           > 18 C0 71 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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