Task 38582839

Name HIF2A_A40_A15_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND6762_0
Workunit 31547079
Created 13 Dec 2025, 12:49:09 UTC
Sent 13 Dec 2025, 12:49:12 UTC
Report deadline 18 Dec 2025, 12:49:12 UTC
Received 13 Dec 2025, 19:15:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 624436
Run time 3 hours 34 min 34 sec
CPU time 3 hours 34 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 37,477.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 505.90 MB
Peak swap size 24.72 GB
Peak disk usage 4.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:49:49 (38100): wrapper (7.9.26016): starting
16:49:49 (38100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A15_0.pdb
QB_A40_A15_0.xml
QB_A40_A15_equil.pdb
QB_A40_A15.inpcrd
QB_A40_A15_input.yaml
QB_A40_A15_mdlambda.pdb
QB_A40_A15_min.pdb
QB_A40_A15_npt.pdb
QB_A40_A15.pdb
QB_A40_A15.prmtop
QB_A40_A15_sys.xml
QB_A40_A15_therm.pdb
run.bat
run.sh
16:49:50 (38100): Library/usr/bin/tar.exe exited; CPU time 0.031250
16:49:50 (38100): 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\68\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\68\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
20:13:55 (38100): C:/Windows/system32/cmd.exe exited; CPU time 12874.031250
20:13:55 (38100): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 379435651 bytes.
Dumping objects ->
{3835222} normal block at 0x0000000002569030, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x0000000002568700, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x0000000002568690, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835189} normal block at 0x00000000025687E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x000000000043F8F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835147} normal block at 0x00000000025B0890, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835136} normal block at 0x000000000048B850, 140 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) : {3835133} normal block at 0x0000000000437460, 8 bytes long.
 Data: <        > 00 00 1A 00 00 00 00 00 
{3834532} normal block at 0x000000000048B2A0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000000000437050, 8 bytes long.
 Data: < 	d     > 80 09 64 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000000000043FC40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000000000042C560, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000000004419F0, 16 bytes long.
 Data: <X"D             > 58 22 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000000000440DC0, 16 bytes long.
 Data: <0"D             > 30 22 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000000000439E60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000000000440FA0, 16 bytes long.
 Data: < "D             > 08 22 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000000000441770, 16 bytes long.
 Data: <&#224;!D             > E0 21 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000000000441BD0, 16 bytes long.
 Data: <&#184;!D             > B8 21 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000000004411D0, 16 bytes long.
 Data: < !D             > 90 21 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000000000043F960, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000000000441680, 16 bytes long.
 Data: <X D             > 58 0C 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000000000043A220, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000000000440EB0, 16 bytes long.
 Data: <0 D             > 30 0C 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000000000441B80, 16 bytes long.
 Data: <  D             > 08 0C 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000000000441B30, 16 bytes long.
 Data: <&#224; D             > E0 0B 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000000000441630, 16 bytes long.
 Data: <&#184; D             > B8 0B 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000000000440F50, 16 bytes long.
 Data: <  D             > 90 0B 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000004414A0, 16 bytes long.
 Data: <h D             > 68 0B 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000000000043A4C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000000000440FF0, 16 bytes long.
 Data: <@ D             > 40 0B 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000000000440B40, 320 bytes long.
 Data: <&#240; D     &#192;&#164;C     > F0 0F 44 00 00 00 00 00 C0 A4 43 00 00 00 00 00 
{269} normal block at 0x00000000004412C0, 16 bytes long.
 Data: <p!D             > 70 21 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000000004414F0, 16 bytes long.
 Data: <H!D             > 48 21 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000000000439C80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000000004416D0, 16 bytes long.
 Data: < !D             > 20 21 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000000000439B60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000000000441860, 16 bytes long.
 Data: <h D             > 68 20 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000000000441270, 16 bytes long.
 Data: <@ D             > 40 20 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000000000441400, 16 bytes long.
 Data: <  D             > 18 20 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000000000440E60, 16 bytes long.
 Data: <&#240; D             > F0 1F 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000000000441AE0, 16 bytes long.
 Data: <&#200; D             > C8 1F 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000000000441180, 16 bytes long.
 Data: <&#160; D             > A0 1F 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000000000441720, 16 bytes long.
 Data: <P&#246;C             > 50 F6 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000000000043F650, 40 bytes long.
 Data: <  D       [     > 20 17 44 00 00 00 00 00 90 08 5B 02 00 00 00 00 
{255} normal block at 0x00000000004413B0, 16 bytes long.
 Data: <  D             > 80 1F 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000000000441360, 16 bytes long.
 Data: <X D             > 58 1F 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000000000043A1C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000000000441810, 16 bytes long.
 Data: <0 D             > 30 1F 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000000000441F30, 992 bytes long.
 Data: <  D     &#192;&#161;C     > 10 18 44 00 00 00 00 00 C0 A1 43 00 00 00 00 00 
{87} normal block at 0x0000000000439EC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000000000437410, 16 bytes long.
 Data: <&#208;&#249;C             > D0 F9 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000000000043F9D0, 40 bytes long.
 Data: < tC     &#192;&#158;C     > 10 74 43 00 00 00 00 00 C0 9E 43 00 00 00 00 00 
{64} normal block at 0x0000000000436DD0, 16 bytes long.
 Data: < &#234;&#246;&#240;&#247;           > 80 EA F6 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000000004366F0, 16 bytes long.
 Data: <@&#233;&#246;&#240;&#247;           > 40 E9 F6 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000000000436B00, 16 bytes long.
 Data: <&#248;W&#243;&#240;&#247;           > F8 57 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000000000436E70, 16 bytes long.
 Data: <&#216;W&#243;&#240;&#247;           > D8 57 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000000004367E0, 16 bytes long.
 Data: <P &#243;&#240;&#247;           > 50 04 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000000000436A10, 16 bytes long.
 Data: <0 &#243;&#240;&#247;           > 30 04 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000000000436D30, 16 bytes long.
 Data: <&#224; &#243;&#240;&#247;           > E0 02 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000000004366A0, 16 bytes long.
 Data: <  &#243;&#240;&#247;           > 10 04 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000000000436FB0, 16 bytes long.
 Data: <p &#243;&#240;&#247;           > 70 04 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000000000436560, 16 bytes long.
 Data: < &#192;&#241;&#240;&#247;           > 18 C0 F1 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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