Task 38582681

Name HIF2A_A26_A20_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND4023_0
Workunit 31546957
Created 13 Dec 2025, 9:30:34 UTC
Sent 13 Dec 2025, 9:30:40 UTC
Report deadline 18 Dec 2025, 9:30:40 UTC
Received 13 Dec 2025, 20:10:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630359
Run time 3 hours 10 min 23 sec
CPU time 3 hours 10 min 23 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 491.54 MB
Peak swap size 12.51 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:01:15 (213956): wrapper (7.9.26016): starting
10:01:15 (213956): 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
10:01:16 (213956): Library/usr/bin/tar.exe exited; CPU time 0.031250
10:01:16 (213956): 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\26\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\26\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
13:09:45 (213956): C:/Windows/system32/cmd.exe exited; CPU time 11423.437500
13:09:45 (213956): 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: 233461310 bytes.
Dumping objects ->
{3835633} normal block at 0x0000016B41DB1000, 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 0x0000016B41DB07B0, 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 0x0000016B41DB11C0, 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 0x0000016B41DB1070, 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 0x0000016B400E6B00, 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 0x0000016B41E27A20, 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 0x0000016B41E3ED40, 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 0x0000016B400DEB30, 8 bytes long.
 Data: <  i@k   > 00 00 69 40 6B 01 00 00 
{3834735} normal block at 0x0000016B41E3E700, 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 0x0000016B400DF940, 8 bytes long.
 Data: <PG&#232;Ak   > 50 47 E8 41 6B 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000016B400D3ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000016B400D0AF0, 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 0x0000016B400E7470, 16 bytes long.
 Data: <&#216;  @k           > D8 7F 0E 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000016B400E7420, 16 bytes long.
 Data: <&#176;  @k           > B0 7F 0E 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000016B400E1700, 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 0x0000016B400E73D0, 16 bytes long.
 Data: <   @k           > 88 7F 0E 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016B400E7100, 16 bytes long.
 Data: <`  @k           > 60 7F 0E 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016B400E70B0, 16 bytes long.
 Data: <8  @k           > 38 7F 0E 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016B400E7060, 16 bytes long.
 Data: <   @k           > 10 7F 0E 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016B400E6860, 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 0x0000016B400E76F0, 16 bytes long.
 Data: < &#193; @k           > 08 C1 0C 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016B400E1400, 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 0x0000016B400E6F70, 16 bytes long.
 Data: <&#224;&#192; @k           > E0 C0 0C 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016B400E7380, 16 bytes long.
 Data: <&#184;&#192; @k           > B8 C0 0C 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016B400E6FC0, 16 bytes long.
 Data: < &#192; @k           > 90 C0 0C 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016B400E6F20, 16 bytes long.
 Data: <h&#192; @k           > 68 C0 0C 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016B400E7A10, 16 bytes long.
 Data: <@&#192; @k           > 40 C0 0C 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016B400E7330, 16 bytes long.
 Data: < &#192; @k           > 18 C0 0C 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016B400E0EC0, 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 0x0000016B400E7740, 16 bytes long.
 Data: <&#240;&#191; @k           > F0 BF 0C 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016B400CBFF0, 320 bytes long.
 Data: <@w @k   &#192;  @k   > 40 77 0E 40 6B 01 00 00 C0 0E 0E 40 6B 01 00 00 
{280} normal block at 0x0000016B400E7290, 16 bytes long.
 Data: <&#240;~ @k           > F0 7E 0E 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016B400E7560, 16 bytes long.
 Data: <&#200;~ @k           > C8 7E 0E 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016B400E0F80, 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 0x0000016B400E6D90, 16 bytes long.
 Data: <&#160;~ @k           > A0 7E 0E 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016B400E10A0, 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 0x0000016B400E75B0, 16 bytes long.
 Data: <&#232;} @k           > E8 7D 0E 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016B400E7010, 16 bytes long.
 Data: <&#192;} @k           > C0 7D 0E 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016B400E7240, 16 bytes long.
 Data: < } @k           > 98 7D 0E 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016B400E7B00, 16 bytes long.
 Data: <p} @k           > 70 7D 0E 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016B400E6D40, 16 bytes long.
 Data: <H} @k           > 48 7D 0E 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016B400E7A60, 16 bytes long.
 Data: < } @k           > 20 7D 0E 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016B400E7BA0, 16 bytes long.
 Data: <0f @k           > 30 66 0E 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016B400E6630, 40 bytes long.
 Data: <&#160;{ @k    z&#226;Ak   > A0 7B 0E 40 6B 01 00 00 20 7A E2 41 6B 01 00 00 
{266} normal block at 0x0000016B400E7C40, 16 bytes long.
 Data: < } @k           > 00 7D 0E 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016B400E6E80, 16 bytes long.
 Data: <&#216;| @k           > D8 7C 0E 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016B400E1640, 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 0x0000016B400E71F0, 16 bytes long.
 Data: <&#176;| @k           > B0 7C 0E 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016B400E7CB0, 992 bytes long.
 Data: <&#240;q @k   @  @k   > F0 71 0E 40 6B 01 00 00 40 16 0E 40 6B 01 00 00 
{98} normal block at 0x0000016B400E1BE0, 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 0x0000016B400DF850, 16 bytes long.
 Data: < j @k           > 90 6A 0E 40 6B 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000016B400E6A90, 40 bytes long.
 Data: <P&#248; @k   &#224;  @k   > 50 F8 0D 40 6B 01 00 00 E0 1B 0E 40 6B 01 00 00 
{75} normal block at 0x0000016B400DF170, 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 0x0000016B400DF670, 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 0x0000016B400DF3F0, 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 0x0000016B400DF800, 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 0x0000016B400DEEA0, 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 0x0000016B400DF7B0, 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 0x0000016B400DF710, 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 0x0000016B400DF760, 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 0x0000016B400DF6C0, 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 0x0000016B400DF3A0, 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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