Task 38582596

Name HIF2A_A39_A28_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND3556_0
Workunit 31546889
Created 13 Dec 2025, 7:59:32 UTC
Sent 13 Dec 2025, 7:59:37 UTC
Report deadline 18 Dec 2025, 7:59:37 UTC
Received 13 Dec 2025, 17:54:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 495923
Run time 2 hours 4 min 6 sec
CPU time 2 hours 4 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,903.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 502.20 MB
Peak swap size 9.57 GB
Peak disk usage 4.16 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:51:56 (4888): wrapper (7.9.26016): starting
09:51:56 (4888): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A28_0.pdb
QB_A39_A28_0.xml
QB_A39_A28_equil.pdb
QB_A39_A28.inpcrd
QB_A39_A28_input.yaml
QB_A39_A28_mdlambda.pdb
QB_A39_A28_min.pdb
QB_A39_A28_npt.pdb
QB_A39_A28.pdb
QB_A39_A28.prmtop
QB_A39_A28_sys.xml
QB_A39_A28_therm.pdb
run.bat
run.sh
09:51:57 (4888): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:51:57 (4888): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
11:53:51 (4888): C:/Windows/system32/cmd.exe exited; CPU time 7446.218750
11:53:51 (4888): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 178536215 bytes.
Dumping objects ->
{3835285} normal block at 0x0000016310669B30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x0000016310669AC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x0000016310669C80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835252} normal block at 0x000001631066A380, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x0000016310669660, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835210} normal block at 0x000001631230A330, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x000001631231F850, 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) : {3835196} normal block at 0x000001631063E630, 8 bytes long.
 Data: <  [ c   > 00 00 5B 10 63 01 00 00 
{3834577} normal block at 0x000001631231F2D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833975} normal block at 0x000001631063D820, 8 bytes long.
 Data: <P&#220;b c   > 50 DC 62 10 63 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x00000163106312C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000016310631E60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x0000016310646090, 16 bytes long.
 Data: <&#216;rd c           > D8 72 64 10 63 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000016310646AE0, 16 bytes long.
 Data: <&#176;rd c           > B0 72 64 10 63 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001631063FE50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x0000016310646400, 16 bytes long.
 Data: < rd c           > 88 72 64 10 63 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000016310646180, 16 bytes long.
 Data: <`rd c           > 60 72 64 10 63 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000163106463B0, 16 bytes long.
 Data: <8rd c           > 38 72 64 10 63 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016310646810, 16 bytes long.
 Data: < rd c           > 10 72 64 10 63 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016310642470, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x0000016310646EF0, 16 bytes long.
 Data: <&#168;&#247;b c           > A8 F7 62 10 63 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001631063FF10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x0000016310646C20, 16 bytes long.
 Data: < &#247;b c           > 80 F7 62 10 63 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016310646E00, 16 bytes long.
 Data: <X&#247;b c           > 58 F7 62 10 63 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016310646D60, 16 bytes long.
 Data: <0&#247;b c           > 30 F7 62 10 63 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016310646220, 16 bytes long.
 Data: < &#247;b c           > 08 F7 62 10 63 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000163106464A0, 16 bytes long.
 Data: <&#224;&#246;b c           > E0 F6 62 10 63 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016310646680, 16 bytes long.
 Data: <&#184;&#246;b c           > B8 F6 62 10 63 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001631063FFD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x00000163106467C0, 16 bytes long.
 Data: < &#246;b c           > 90 F6 62 10 63 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001631062F690, 320 bytes long.
 Data: <&#192;gd c   &#208;&#255;c c   > C0 67 64 10 63 01 00 00 D0 FF 63 10 63 01 00 00 
{283} normal block at 0x00000163106462C0, 16 bytes long.
 Data: <&#240;qd c           > F0 71 64 10 63 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016310646720, 16 bytes long.
 Data: <&#200;qd c           > C8 71 64 10 63 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001631063FCD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x0000016310646A40, 16 bytes long.
 Data: <&#160;qd c           > A0 71 64 10 63 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001631063FD90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x0000016310646E50, 16 bytes long.
 Data: <&#232;pd c           > E8 70 64 10 63 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000163106466D0, 16 bytes long.
 Data: <&#192;pd c           > C0 70 64 10 63 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016310646950, 16 bytes long.
 Data: < pd c           > 98 70 64 10 63 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000163106468B0, 16 bytes long.
 Data: <ppd c           > 70 70 64 10 63 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016310646A90, 16 bytes long.
 Data: <Hpd c           > 48 70 64 10 63 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000163106469F0, 16 bytes long.
 Data: < pd c           > 20 70 64 10 63 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016310646CC0, 16 bytes long.
 Data: <&#160; d c           > A0 1F 64 10 63 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016310641FA0, 40 bytes long.
 Data: <&#192;ld c   0&#163;0 c   > C0 6C 64 10 63 01 00 00 30 A3 30 12 63 01 00 00 
{269} normal block at 0x0000016310646450, 16 bytes long.
 Data: < pd c           > 00 70 64 10 63 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016310646DB0, 16 bytes long.
 Data: <&#216;od c           > D8 6F 64 10 63 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016310640750, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x0000016310646860, 16 bytes long.
 Data: <&#176;od c           > B0 6F 64 10 63 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016310646FB0, 992 bytes long.
 Data: <`hd c   P d c   > 60 68 64 10 63 01 00 00 50 07 64 10 63 01 00 00 
{101} normal block at 0x000001631063FAF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000001631063DB90, 16 bytes long.
 Data: <&#240; d c           > F0 20 64 10 63 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x00000163106420F0, 40 bytes long.
 Data: < &#219;c c   &#240;&#250;c c   > 90 DB 63 10 63 01 00 00 F0 FA 63 10 63 01 00 00 
{78} normal block at 0x000001631063DF00, 16 bytes long.
 Data: < &#234;H&#218;&#247;           > 80 EA 48 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001631063E540, 16 bytes long.
 Data: <@&#233;H&#218;&#247;           > 40 E9 48 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001631063E4F0, 16 bytes long.
 Data: <&#248;WE&#218;&#247;           > F8 57 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001631063E5E0, 16 bytes long.
 Data: <&#216;WE&#218;&#247;           > D8 57 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001631063DAF0, 16 bytes long.
 Data: <P E&#218;&#247;           > 50 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001631063D7D0, 16 bytes long.
 Data: <0 E&#218;&#247;           > 30 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001631063DB40, 16 bytes long.
 Data: <&#224; E&#218;&#247;           > E0 02 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001631063E590, 16 bytes long.
 Data: <  E&#218;&#247;           > 10 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001631063E2C0, 16 bytes long.
 Data: <p E&#218;&#247;           > 70 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001631063DA00, 16 bytes long.
 Data: < &#192;C&#218;&#247;           > 18 C0 43 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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