Task 38615185

Name HIF2A_2_A39_A05_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND9611_0
Workunit 31567487
Created 17 Apr 2026, 16:47:17 UTC
Sent 17 Apr 2026, 16:56:15 UTC
Report deadline 22 Apr 2026, 16:56:15 UTC
Received 18 Apr 2026, 8:31:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 592673
Run time 3 hours 0 min 30 sec
CPU time 2 hours 59 min 33 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 446.96 MB
Peak swap size 6.49 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:32:06 (8004): wrapper (7.9.26016): starting
07:32:06 (8004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A05_0.pdb
QB_A39_A05_0.xml
QB_A39_A05.inpcrd
QB_A39_A05_input.yaml
QB_A39_A05.pdb
QB_A39_A05.prmtop
QB_A39_A05_sys.xml
run.bat
run.sh
07:32:08 (8004): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:32:08 (8004): 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\5\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\5\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
10:29:57 (8004): C:/Windows/system32/cmd.exe exited; CPU time 10773.984375
10:29:57 (8004): 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: 129676365 bytes.
Dumping objects ->
{3835326} normal block at 0x000001DF157967C0, 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 0x000001DF15796E50, 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 0x000001DF15795FE0, 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 0x000001DF15796AD0, 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 0x000001DF15796440, 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 0x000001DF1739D600, 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 0x000001DF15768DB0, 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 0x000001DF15772620, 8 bytes long.
 Data: <  s &#223;   > 00 00 73 15 DF 01 00 00 
{3834587} normal block at 0x000001DF15767980, 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 0x000001DF15772080, 8 bytes long.
 Data: <&#192; 2 &#223;   > C0 00 32 17 DF 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001DF1576BBF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DF15755CE0, 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 0x000001DF157666F0, 16 bytes long.
 Data: < >w &#223;           > 18 3E 77 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DF157666A0, 16 bytes long.
 Data: <&#240;=w &#223;           > F0 3D 77 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DF1576CA50, 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 0x000001DF15766650, 16 bytes long.
 Data: <&#200;=w &#223;           > C8 3D 77 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DF15766470, 16 bytes long.
 Data: <&#160;=w &#223;           > A0 3D 77 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DF15766510, 16 bytes long.
 Data: <x=w &#223;           > 78 3D 77 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DF15766420, 16 bytes long.
 Data: <P=w &#223;           > 50 3D 77 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DF1576AFB0, 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 0x000001DF157665B0, 16 bytes long.
 Data: <x\u &#223;           > 78 5C 75 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DF1576C930, 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 0x000001DF157663D0, 16 bytes long.
 Data: <P\u &#223;           > 50 5C 75 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DF15766600, 16 bytes long.
 Data: <(\u &#223;           > 28 5C 75 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DF15766240, 16 bytes long.
 Data: < \u &#223;           > 00 5C 75 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DF157661F0, 16 bytes long.
 Data: <&#216;[u &#223;           > D8 5B 75 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DF15772260, 16 bytes long.
 Data: <&#176;[u &#223;           > B0 5B 75 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DF15772210, 16 bytes long.
 Data: < [u &#223;           > 88 5B 75 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DF1576CED0, 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 0x000001DF157721C0, 16 bytes long.
 Data: <`[u &#223;           > 60 5B 75 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DF15755B60, 320 bytes long.
 Data: <&#192;!w &#223;   &#208;&#206;v &#223;   > C0 21 77 15 DF 01 00 00 D0 CE 76 15 DF 01 00 00 
{269} normal block at 0x000001DF15772170, 16 bytes long.
 Data: <0=w &#223;           > 30 3D 77 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DF15771EF0, 16 bytes long.
 Data: < =w &#223;           > 08 3D 77 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DF1576C510, 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 0x000001DF15771F90, 16 bytes long.
 Data: <&#224;<w &#223;           > E0 3C 77 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DF1576C5D0, 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 0x000001DF15772580, 16 bytes long.
 Data: <(<w &#223;           > 28 3C 77 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DF15772120, 16 bytes long.
 Data: < <w &#223;           > 00 3C 77 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DF157724E0, 16 bytes long.
 Data: <&#216;;w &#223;           > D8 3B 77 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DF15772030, 16 bytes long.
 Data: <&#176;;w &#223;           > B0 3B 77 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DF15772490, 16 bytes long.
 Data: < ;w &#223;           > 88 3B 77 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DF15771FE0, 16 bytes long.
 Data: <`;w &#223;           > 60 3B 77 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DF157722B0, 16 bytes long.
 Data: <`&#174;v &#223;           > 60 AE 76 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DF1576AE60, 40 bytes long.
 Data: <&#176;"w &#223;    &#214;9 &#223;   > B0 22 77 15 DF 01 00 00 00 D6 39 17 DF 01 00 00 
{255} normal block at 0x000001DF15772440, 16 bytes long.
 Data: <@;w &#223;           > 40 3B 77 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DF15772530, 16 bytes long.
 Data: < ;w &#223;           > 18 3B 77 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001DF1576C150, 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 0x000001DF157720D0, 16 bytes long.
 Data: <&#240;:w &#223;           > F0 3A 77 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001DF15773AF0, 992 bytes long.
 Data: <&#208; w &#223;   P&#193;v &#223;   > D0 20 77 15 DF 01 00 00 50 C1 76 15 DF 01 00 00 
{87} normal block at 0x000001DF1576C870, 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 0x000001DF157661A0, 16 bytes long.
 Data: <p&#170;v &#223;           > 70 AA 76 15 DF 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001DF1576AA70, 40 bytes long.
 Data: <&#160;av &#223;   p&#200;v &#223;   > A0 61 76 15 DF 01 00 00 70 C8 76 15 DF 01 00 00 
{64} normal block at 0x000001DF15766AB0, 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 0x000001DF15766A60, 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 0x000001DF15765F70, 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 0x000001DF15766560, 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 0x000001DF15765ED0, 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 0x000001DF15766A10, 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 0x000001DF157669C0, 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 0x000001DF15766150, 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 0x000001DF157662E0, 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 0x000001DF15766B00, 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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