Task 38621526

Name hif2a_A36_A24_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND1675_0
Workunit 31572395
Created 20 Apr 2026, 9:58:40 UTC
Sent 20 Apr 2026, 9:58:47 UTC
Report deadline 25 Apr 2026, 9:58:47 UTC
Received 20 Apr 2026, 13:08:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 592673
Run time 3 hours 6 min 15 sec
CPU time 3 hours 4 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,994.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 426.88 MB
Peak swap size 6.51 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:02:55 (10748): wrapper (7.9.26016): starting
12:02:55 (10748): 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
12:02:56 (10748): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:02:56 (10748): 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\24\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\24\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
15:06:08 (10748): C:/Windows/system32/cmd.exe exited; CPU time 11090.421875
15:06:08 (10748): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 140057805 bytes.
Dumping objects ->
{3835326} normal block at 0x0000016963FD4140, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x0000016963FD4450, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x0000016963FD4990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835293} normal block at 0x0000016963FD4370, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x0000016963FD4AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835251} normal block at 0x0000016965A8BA80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000016963FA7BB0, 200 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) : {3835237} normal block at 0x0000016963FB05E0, 8 bytes long.
 Data: <  &#244;ci   > 00 00 F4 63 69 01 00 00 
{3834587} normal block at 0x0000016963FA90F0, 200 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 0x0000016963FB0310, 8 bytes long.
 Data: <  &#171;ei   > 20 15 AB 65 69 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000016963FB0800, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016963F95CE0, 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 0x0000016963FA67F0, 16 bytes long.
 Data: <( &#251;ci           > 28 1E FB 63 69 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016963FA6520, 16 bytes long.
 Data: <  &#251;ci           > 00 1E FB 63 69 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016963FAC8F0, 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 0x0000016963FA64D0, 16 bytes long.
 Data: <&#216; &#251;ci           > D8 1D FB 63 69 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016963FA6480, 16 bytes long.
 Data: <&#176; &#251;ci           > B0 1D FB 63 69 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016963FA6430, 16 bytes long.
 Data: <  &#251;ci           > 88 1D FB 63 69 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016963FA61B0, 16 bytes long.
 Data: <` &#251;ci           > 60 1D FB 63 69 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016963FAA9A0, 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 0x0000016963FA62F0, 16 bytes long.
 Data: <x\&#249;ci           > 78 5C F9 63 69 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016963FACE30, 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 0x0000016963FA6160, 16 bytes long.
 Data: <P\&#249;ci           > 50 5C F9 63 69 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016963FA5CB0, 16 bytes long.
 Data: <(\&#249;ci           > 28 5C F9 63 69 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016963FA6AC0, 16 bytes long.
 Data: < \&#249;ci           > 00 5C F9 63 69 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016963FA67A0, 16 bytes long.
 Data: <&#216;[&#249;ci           > D8 5B F9 63 69 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016963FB0540, 16 bytes long.
 Data: <&#176;[&#249;ci           > B0 5B F9 63 69 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016963FB03B0, 16 bytes long.
 Data: < [&#249;ci           > 88 5B F9 63 69 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016963FAC470, 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 0x0000016963FB02C0, 16 bytes long.
 Data: <`[&#249;ci           > 60 5B F9 63 69 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016963F95B60, 320 bytes long.
 Data: <&#192; &#251;ci   p&#196;&#250;ci   > C0 02 FB 63 69 01 00 00 70 C4 FA 63 69 01 00 00 
{269} normal block at 0x0000016963FB0270, 16 bytes long.
 Data: <@ &#251;ci           > 40 1D FB 63 69 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016963FB0220, 16 bytes long.
 Data: <  &#251;ci           > 18 1D FB 63 69 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016963FAC710, 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 0x0000016963FB0590, 16 bytes long.
 Data: <&#240; &#251;ci           > F0 1C FB 63 69 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016963FAC410, 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 0x0000016963FB0450, 16 bytes long.
 Data: <8 &#251;ci           > 38 1C FB 63 69 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016963FB0400, 16 bytes long.
 Data: <  &#251;ci           > 10 1C FB 63 69 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016963FB04A0, 16 bytes long.
 Data: <&#232; &#251;ci           > E8 1B FB 63 69 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016963FB01D0, 16 bytes long.
 Data: <&#192; &#251;ci           > C0 1B FB 63 69 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016963FB0630, 16 bytes long.
 Data: <  &#251;ci           > 98 1B FB 63 69 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016963FB0090, 16 bytes long.
 Data: <p &#251;ci           > 70 1B FB 63 69 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016963FB0130, 16 bytes long.
 Data: <&#224;&#174;&#250;ci           > E0 AE FA 63 69 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000016963FAAEE0, 40 bytes long.
 Data: <0 &#251;ci    &#186;&#168;ei   > 30 01 FB 63 69 01 00 00 80 BA A8 65 69 01 00 00 
{255} normal block at 0x0000016963FB0360, 16 bytes long.
 Data: <P &#251;ci           > 50 1B FB 63 69 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000016963FAFFA0, 16 bytes long.
 Data: <( &#251;ci           > 28 1B FB 63 69 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000016963FAC290, 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 0x0000016963FAFF50, 16 bytes long.
 Data: <  &#251;ci           > 00 1B FB 63 69 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000016963FB1B00, 992 bytes long.
 Data: <P &#250;ci    &#194;&#250;ci   > 50 FF FA 63 69 01 00 00 90 C2 FA 63 69 01 00 00 
{87} normal block at 0x0000016963FACA10, 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 0x0000016963FA5DA0, 16 bytes long.
 Data: < &#170;&#250;ci           > 80 AA FA 63 69 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000016963FAAA80, 40 bytes long.
 Data: <&#160;]&#250;ci    &#202;&#250;ci   > A0 5D FA 63 69 01 00 00 10 CA FA 63 69 01 00 00 
{64} normal block at 0x0000016963FA6700, 16 bytes long.
 Data: < &#234;>%&#246;           > 80 EA 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016963FA6390, 16 bytes long.
 Data: <@&#233;>%&#246;           > 40 E9 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016963FA5F30, 16 bytes long.
 Data: <&#248;W;%&#246;           > F8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016963FA6A70, 16 bytes long.
 Data: <&#216;W;%&#246;           > D8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016963FA6A20, 16 bytes long.
 Data: <P ;%&#246;           > 50 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000016963FA65C0, 16 bytes long.
 Data: <0 ;%&#246;           > 30 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000016963FA60C0, 16 bytes long.
 Data: <&#224; ;%&#246;           > E0 02 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000016963FA5EE0, 16 bytes long.
 Data: <  ;%&#246;           > 10 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000016963FA5E40, 16 bytes long.
 Data: <p ;%&#246;           > 70 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000016963FA6B60, 16 bytes long.
 Data: < &#192;9%&#246;           > 18 C0 39 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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