Task 38609605

Name hif2a_A36_A24_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND6005_0
Workunit 31562629
Created 15 Apr 2026, 1:09:44 UTC
Sent 15 Apr 2026, 1:10:01 UTC
Report deadline 20 Apr 2026, 1:10:01 UTC
Received 15 Apr 2026, 8:01:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649204
Run time 4 hours 47 min 11 sec
CPU time 4 hours 47 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,809.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 457.40 MB
Peak swap size 12.46 GB
Peak disk usage 3.73 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:22:29 (12860): wrapper (7.9.26016): starting
22:22:29 (12860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A24_0.pdb
QB_A36_A24_0.xml
QB_A36_A24.inpcrd
QB_A36_A24_input.yaml
QB_A36_A24.pdb
QB_A36_A24.prmtop
QB_A36_A24_sys.xml
run.bat
run.sh
22:22:30 (12860): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:22:30 (12860): 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 'F:\ProgramData\BOINC\slots\31\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 'F:\ProgramData\BOINC\slots\31\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
03:01:02 (12860): C:/Windows/system32/cmd.exe exited; CPU time 17231.078125
03:01:02 (12860): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 266584729 bytes.
Dumping objects ->
{3835191} normal block at 0x0000023E8B2CCFD0, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000023E896253B0, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x0000023E89625340, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835158} normal block at 0x0000023E896252D0, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x0000023E896251F0, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{3835116} normal block at 0x0000023E8B31ABD0, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835103} normal block at 0x0000023E8961DEC0, 8 bytes long.
 Data: <  \&#137;>   > 00 00 5C 89 3E 02 00 00 
{3833961} normal block at 0x0000023E8961E140, 8 bytes long.
 Data: <&#160;&#216;`&#137;>   > A0 D8 60 89 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000023E89610A10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023E896128C0, 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 0x0000023E89626050, 16 bytes long.
 Data: < lb&#137;>           > 08 6C 62 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023E89625A60, 16 bytes long.
 Data: <&#224;kb&#137;>           > E0 6B 62 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023E896215F0, 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 0x0000023E896262D0, 16 bytes long.
 Data: <&#184;kb&#137;>           > B8 6B 62 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023E89625A10, 16 bytes long.
 Data: < kb&#137;>           > 90 6B 62 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023E896265F0, 16 bytes long.
 Data: <hkb&#137;>           > 68 6B 62 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023E89625F10, 16 bytes long.
 Data: <@kb&#137;>           > 40 6B 62 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023E89625260, 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 0x0000023E896259C0, 16 bytes long.
 Data: <&#248;&#243;`&#137;>           > F8 F3 60 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023E896210B0, 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 0x0000023E89626500, 16 bytes long.
 Data: <&#208;&#243;`&#137;>           > D0 F3 60 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023E896260A0, 16 bytes long.
 Data: <&#168;&#243;`&#137;>           > A8 F3 60 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023E896264B0, 16 bytes long.
 Data: < &#243;`&#137;>           > 80 F3 60 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023E89625C90, 16 bytes long.
 Data: <X&#243;`&#137;>           > 58 F3 60 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023E89626730, 16 bytes long.
 Data: <0&#243;`&#137;>           > 30 F3 60 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023E896263C0, 16 bytes long.
 Data: < &#243;`&#137;>           > 08 F3 60 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023E89621170, 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 0x0000023E89625970, 16 bytes long.
 Data: <&#224;&#242;`&#137;>           > E0 F2 60 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023E8960F2E0, 320 bytes long.
 Data: <pYb&#137;>   p b&#137;>   > 70 59 62 89 3E 02 00 00 70 11 62 89 3E 02 00 00 
{276} normal block at 0x0000023E896265A0, 16 bytes long.
 Data: < kb&#137;>           > 20 6B 62 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023E89625EC0, 16 bytes long.
 Data: <&#248;jb&#137;>           > F8 6A 62 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023E89621650, 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 0x0000023E89625920, 16 bytes long.
 Data: <&#208;jb&#137;>           > D0 6A 62 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023E89621110, 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 0x0000023E89626000, 16 bytes long.
 Data: < jb&#137;>           > 18 6A 62 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023E89626780, 16 bytes long.
 Data: <&#240;ib&#137;>           > F0 69 62 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023E89626870, 16 bytes long.
 Data: <&#200;ib&#137;>           > C8 69 62 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023E896260F0, 16 bytes long.
 Data: <&#160;ib&#137;>           > A0 69 62 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023E89626280, 16 bytes long.
 Data: <xib&#137;>           > 78 69 62 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023E89625FB0, 16 bytes long.
 Data: <Pib&#137;>           > 50 69 62 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023E89626820, 16 bytes long.
 Data: <0Pb&#137;>           > 30 50 62 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023E89625030, 40 bytes long.
 Data: < hb&#137;>   &#208;&#171;1&#139;>   > 20 68 62 89 3E 02 00 00 D0 AB 31 8B 3E 02 00 00 
{262} normal block at 0x0000023E89626230, 16 bytes long.
 Data: <0ib&#137;>           > 30 69 62 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023E89625E20, 16 bytes long.
 Data: < ib&#137;>           > 08 69 62 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023E89621350, 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 0x0000023E89626550, 16 bytes long.
 Data: <&#224;hb&#137;>           > E0 68 62 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023E896268E0, 992 bytes long.
 Data: <Peb&#137;>   P b&#137;>   > 50 65 62 89 3E 02 00 00 50 13 62 89 3E 02 00 00 
{94} normal block at 0x0000023E896219B0, 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 0x0000023E8961E0F0, 16 bytes long.
 Data: < &#230;`&#137;>           > 20 E6 60 89 3E 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000023E8960E620, 40 bytes long.
 Data: <&#240;&#224;a&#137;>   &#176; b&#137;>   > F0 E0 61 89 3E 02 00 00 B0 19 62 89 3E 02 00 00 
{71} normal block at 0x0000023E8961DE70, 16 bytes long.
 Data: < &#234;&#250; &#247;           > 80 EA FA 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023E8961D5B0, 16 bytes long.
 Data: <@&#233;&#250; &#247;           > 40 E9 FA 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023E8961D790, 16 bytes long.
 Data: <&#248;W&#247; &#247;           > F8 57 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023E8961D470, 16 bytes long.
 Data: <&#216;W&#247; &#247;           > D8 57 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023E8961DD80, 16 bytes long.
 Data: <P &#247; &#247;           > 50 04 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023E8961E050, 16 bytes long.
 Data: <0 &#247; &#247;           > 30 04 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023E8961D650, 16 bytes long.
 Data: <&#224; &#247; &#247;           > E0 02 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023E8961DCE0, 16 bytes long.
 Data: <  &#247; &#247;           > 10 04 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023E8961D740, 16 bytes long.
 Data: <p &#247; &#247;           > 70 04 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023E8961D6A0, 16 bytes long.
 Data: < &#192;&#245; &#247;           > 18 C0 F5 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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