Task 38618199

Name hif2a_2_A28_A04_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND8621_0
Workunit 31569738
Created 18 Apr 2026, 10:51:02 UTC
Sent 18 Apr 2026, 10:51:05 UTC
Report deadline 23 Apr 2026, 10:51:05 UTC
Received 20 Apr 2026, 10:54:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609605
Run time 3 hours 58 min 52 sec
CPU time 3 hours 58 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,683.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 491.27 MB
Peak swap size 4.98 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:37:36 (33784): wrapper (7.9.26016): starting
08:37:36 (33784): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A04_0.pdb
QB_A28_A04_0.xml
QB_A28_A04.inpcrd
QB_A28_A04_input.yaml
QB_A28_A04.pdb
QB_A28_A04.prmtop
QB_A28_A04_sys.xml
run.bat
run.sh
08:37:37 (33784): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:37:37 (33784): 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 'D:\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 'D:\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
12:38:50 (33784): C:/Windows/system32/cmd.exe exited; CPU time 14311.359375
12:38:50 (33784): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 301929293 bytes.
Dumping objects ->
{3835519} normal block at 0x00000195AFAA5330, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835508} normal block at 0x00000195B17F0840, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835497} normal block at 0x00000195B17F0780, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835486} normal block at 0x00000195B17F0720, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835475} normal block at 0x00000195B17F0B40, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835444} normal block at 0x00000195AFAA5250, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835431} normal block at 0x00000195AFA9E200, 8 bytes long.
 Data: <   &#176;&#149;   > 00 00 0A B0 95 01 00 00 
{3833961} normal block at 0x00000195AFA9DC10, 8 bytes long.
 Data: <pK&#170;&#175;&#149;   > 70 4B AA AF 95 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000195AFA91730, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000195AFA925B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000195AFAA62D0, 16 bytes long.
 Data: <hp&#170;&#175;&#149;           > 68 70 AA AF 95 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000195AFAA6690, 16 bytes long.
 Data: <@p&#170;&#175;&#149;           > 40 70 AA AF 95 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000195AFA9FA50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000195AFAA5E20, 16 bytes long.
 Data: < p&#170;&#175;&#149;           > 18 70 AA AF 95 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000195AFAA6820, 16 bytes long.
 Data: <&#240;o&#170;&#175;&#149;           > F0 6F AA AF 95 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000195AFAA6640, 16 bytes long.
 Data: <&#200;o&#170;&#175;&#149;           > C8 6F AA AF 95 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000195AFAA6910, 16 bytes long.
 Data: <&#160;o&#170;&#175;&#149;           > A0 6F AA AF 95 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000195AFAA53A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000195AFAA5DD0, 16 bytes long.
 Data: <&#248; &#169;&#175;&#149;           > F8 0B A9 AF 95 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000195AFAA0830, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000195AFAA6230, 16 bytes long.
 Data: <&#208; &#169;&#175;&#149;           > D0 0B A9 AF 95 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000195AFAA61E0, 16 bytes long.
 Data: <&#168; &#169;&#175;&#149;           > A8 0B A9 AF 95 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000195AFAA65F0, 16 bytes long.
 Data: <  &#169;&#175;&#149;           > 80 0B A9 AF 95 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000195AFAA6190, 16 bytes long.
 Data: <X &#169;&#175;&#149;           > 58 0B A9 AF 95 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000195AFAA68C0, 16 bytes long.
 Data: <0 &#169;&#175;&#149;           > 30 0B A9 AF 95 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000195AFAA60F0, 16 bytes long.
 Data: <  &#169;&#175;&#149;           > 08 0B A9 AF 95 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000195AFA9FF30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000195AFAA60A0, 16 bytes long.
 Data: <&#224; &#169;&#175;&#149;           > E0 0A A9 AF 95 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000195AFA90AE0, 320 bytes long.
 Data: <&#160;`&#170;&#175;&#149;   0&#255;&#169;&#175;&#149;   > A0 60 AA AF 95 01 00 00 30 FF A9 AF 95 01 00 00 
{276} normal block at 0x00000195AFAA6050, 16 bytes long.
 Data: < o&#170;&#175;&#149;           > 80 6F AA AF 95 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000195AFAA6960, 16 bytes long.
 Data: <Xo&#170;&#175;&#149;           > 58 6F AA AF 95 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000195AFA9FB70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000195AFAA6AF0, 16 bytes long.
 Data: <0o&#170;&#175;&#149;           > 30 6F AA AF 95 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000195AFA9FCF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000195AFAA6AA0, 16 bytes long.
 Data: <xn&#170;&#175;&#149;           > 78 6E AA AF 95 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000195AFAA6000, 16 bytes long.
 Data: <Pn&#170;&#175;&#149;           > 50 6E AA AF 95 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000195AFAA6140, 16 bytes long.
 Data: <(n&#170;&#175;&#149;           > 28 6E AA AF 95 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000195AFAA5D80, 16 bytes long.
 Data: < n&#170;&#175;&#149;           > 00 6E AA AF 95 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000195AFAA5E70, 16 bytes long.
 Data: <&#216;m&#170;&#175;&#149;           > D8 6D AA AF 95 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000195AFAA6370, 16 bytes long.
 Data: <&#176;m&#170;&#175;&#149;           > B0 6D AA AF 95 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000195AFAA6780, 16 bytes long.
 Data: < T&#170;&#175;&#149;           > 80 54 AA AF 95 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000195AFAA5480, 40 bytes long.
 Data: < g&#170;&#175;&#149;   PR&#170;&#175;&#149;   > 80 67 AA AF 95 01 00 00 50 52 AA AF 95 01 00 00 
{262} normal block at 0x00000195AFAA6CD0, 16 bytes long.
 Data: < m&#170;&#175;&#149;           > 90 6D AA AF 95 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000195AFAA65A0, 16 bytes long.
 Data: <hm&#170;&#175;&#149;           > 68 6D AA AF 95 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000195AFA9FFF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000195AFAA6550, 16 bytes long.
 Data: <@m&#170;&#175;&#149;           > 40 6D AA AF 95 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000195AFAA6D40, 992 bytes long.
 Data: <Pe&#170;&#175;&#149;   &#240;&#255;&#169;&#175;&#149;   > 50 65 AA AF 95 01 00 00 F0 FF A9 AF 95 01 00 00 
{94} normal block at 0x00000195AFAA00B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000195AFA9DBC0, 16 bytes long.
 Data: < -&#169;&#175;&#149;           > 00 2D A9 AF 95 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000195AFA92D00, 40 bytes long.
 Data: <&#192;&#219;&#169;&#175;&#149;   &#176; &#170;&#175;&#149;   > C0 DB A9 AF 95 01 00 00 B0 00 AA AF 95 01 00 00 
{71} normal block at 0x00000195AFA9E0C0, 16 bytes long.
 Data: < &#234;>&#172;&#247;           > 80 EA 3E AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000195AFA9E520, 16 bytes long.
 Data: <@&#233;>&#172;&#247;           > 40 E9 3E AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000195AFA9E070, 16 bytes long.
 Data: <&#248;W;&#172;&#247;           > F8 57 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000195AFA9E020, 16 bytes long.
 Data: <&#216;W;&#172;&#247;           > D8 57 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000195AFA9E4D0, 16 bytes long.
 Data: <P ;&#172;&#247;           > 50 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000195AFA9DE40, 16 bytes long.
 Data: <0 ;&#172;&#247;           > 30 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000195AFA9E250, 16 bytes long.
 Data: <&#224; ;&#172;&#247;           > E0 02 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000195AFA9D760, 16 bytes long.
 Data: <  ;&#172;&#247;           > 10 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000195AFA9E3E0, 16 bytes long.
 Data: <p ;&#172;&#247;           > 70 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000195AFA9D800, 16 bytes long.
 Data: < &#192;9&#172;&#247;           > 18 C0 39 AC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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