Task 38618198

Name HIF2A_2_A14_A05_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND1672_1
Workunit 31568178
Created 18 Apr 2026, 10:49:47 UTC
Sent 18 Apr 2026, 10:49:49 UTC
Report deadline 23 Apr 2026, 10:49:49 UTC
Received 19 Apr 2026, 0:43:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640745
Run time 12 hours 5 min 12 sec
CPU time 8 hours 30 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,855.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 509.80 MB
Peak swap size 12.62 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:40:03 (39632): wrapper (7.9.26016): starting
05:40:03 (39632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
05:40:05 (39632): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:40:05 (39632): 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\3\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\3\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
17:42:28 (39632): C:/Windows/system32/cmd.exe exited; CPU time 30609.765625
17:42:28 (39632): 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: 715179771 bytes.
Dumping objects ->
{3835527} normal block at 0x000001ACE81AD370, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835516} normal block at 0x000001ACE63354E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835505} normal block at 0x000001ACE6335470, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835494} normal block at 0x000001ACE6335390, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835483} normal block at 0x000001ACE6335240, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835452} normal block at 0x000001ACE81FB930, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835439} normal block at 0x000001ACE632DA80, 8 bytes long.
 Data: <  &#133;&#230;&#172;   > 00 00 85 E6 AC 01 00 00 
{3833969} normal block at 0x000001ACE632DF80, 8 bytes long.
 Data: < &#220;1&#230;&#172;   > 00 DC 31 E6 AC 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001ACE6321270, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001ACE6321E10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001ACE63363A0, 16 bytes long.
 Data: < o3&#230;&#172;           > 08 6F 33 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001ACE6336AD0, 16 bytes long.
 Data: <&#224;n3&#230;&#172;           > E0 6E 33 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001ACE632FD60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001ACE6336A30, 16 bytes long.
 Data: <&#184;n3&#230;&#172;           > B8 6E 33 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001ACE6336170, 16 bytes long.
 Data: < n3&#230;&#172;           > 90 6E 33 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001ACE6336760, 16 bytes long.
 Data: <hn3&#230;&#172;           > 68 6E 33 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001ACE6336B20, 16 bytes long.
 Data: <@n3&#230;&#172;           > 40 6E 33 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001ACE63352B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001ACE6336030, 16 bytes long.
 Data: <X.2&#230;&#172;           > 58 2E 32 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001ACE6330360, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001ACE6336710, 16 bytes long.
 Data: <0.2&#230;&#172;           > 30 2E 32 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001ACE6336990, 16 bytes long.
 Data: < .2&#230;&#172;           > 08 2E 32 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ACE6336080, 16 bytes long.
 Data: <&#224;-2&#230;&#172;           > E0 2D 32 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001ACE6335F40, 16 bytes long.
 Data: <&#184;-2&#230;&#172;           > B8 2D 32 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001ACE6336670, 16 bytes long.
 Data: < -2&#230;&#172;           > 90 2D 32 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ACE6336300, 16 bytes long.
 Data: <h-2&#230;&#172;           > 68 2D 32 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001ACE632FBE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001ACE6336B70, 16 bytes long.
 Data: <@-2&#230;&#172;           > 40 2D 32 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ACE6322D40, 320 bytes long.
 Data: <pk3&#230;&#172;   &#224;&#251;2&#230;&#172;   > 70 6B 33 E6 AC 01 00 00 E0 FB 32 E6 AC 01 00 00 
{280} normal block at 0x000001ACE63366C0, 16 bytes long.
 Data: < n3&#230;&#172;           > 20 6E 33 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001ACE6336620, 16 bytes long.
 Data: <&#248;m3&#230;&#172;           > F8 6D 33 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001ACE632FD00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001ACE6336800, 16 bytes long.
 Data: <&#208;m3&#230;&#172;           > D0 6D 33 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001ACE632FB20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001ACE63365D0, 16 bytes long.
 Data: < m3&#230;&#172;           > 18 6D 33 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ACE6336A80, 16 bytes long.
 Data: <&#240;l3&#230;&#172;           > F0 6C 33 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001ACE6336440, 16 bytes long.
 Data: <&#200;l3&#230;&#172;           > C8 6C 33 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ACE63362B0, 16 bytes long.
 Data: <&#160;l3&#230;&#172;           > A0 6C 33 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001ACE63368A0, 16 bytes long.
 Data: <xl3&#230;&#172;           > 78 6C 33 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ACE63360D0, 16 bytes long.
 Data: <Pl3&#230;&#172;           > 50 6C 33 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001ACE6336940, 16 bytes long.
 Data: <&#224;M3&#230;&#172;           > E0 4D 33 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ACE6334DE0, 40 bytes long.
 Data: <@i3&#230;&#172;   0&#185; &#232;&#172;   > 40 69 33 E6 AC 01 00 00 30 B9 1F E8 AC 01 00 00 
{266} normal block at 0x000001ACE6336350, 16 bytes long.
 Data: <0l3&#230;&#172;           > 30 6C 33 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001ACE63367B0, 16 bytes long.
 Data: < l3&#230;&#172;           > 08 6C 33 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ACE632FA60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001ACE6336210, 16 bytes long.
 Data: <&#224;k3&#230;&#172;           > E0 6B 33 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001ACE6336BE0, 992 bytes long.
 Data: < b3&#230;&#172;   `&#250;2&#230;&#172;   > 10 62 33 E6 AC 01 00 00 60 FA 32 E6 AC 01 00 00 
{98} normal block at 0x000001ACE6330900, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001ACE632DCB0, 16 bytes long.
 Data: <`&#215;1&#230;&#172;           > 60 D7 31 E6 AC 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001ACE631D760, 40 bytes long.
 Data: <&#176;&#220;2&#230;&#172;    	3&#230;&#172;   > B0 DC 32 E6 AC 01 00 00 00 09 33 E6 AC 01 00 00 
{75} normal block at 0x000001ACE632DC10, 16 bytes long.
 Data: < &#234;&#181;&#172;&#247;           > 80 EA B5 AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001ACE632DF30, 16 bytes long.
 Data: <@&#233;&#181;&#172;&#247;           > 40 E9 B5 AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001ACE632DE90, 16 bytes long.
 Data: <&#248;W&#178;&#172;&#247;           > F8 57 B2 AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001ACE632D8F0, 16 bytes long.
 Data: <&#216;W&#178;&#172;&#247;           > D8 57 B2 AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001ACE632D7B0, 16 bytes long.
 Data: <P &#178;&#172;&#247;           > 50 04 B2 AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001ACE632D760, 16 bytes long.
 Data: <0 &#178;&#172;&#247;           > 30 04 B2 AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001ACE632DBC0, 16 bytes long.
 Data: <&#224; &#178;&#172;&#247;           > E0 02 B2 AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001ACE632DD50, 16 bytes long.
 Data: <  &#178;&#172;&#247;           > 10 04 B2 AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001ACE632E2F0, 16 bytes long.
 Data: <p &#178;&#172;&#247;           > 70 04 B2 AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001ACE632DE40, 16 bytes long.
 Data: < &#192;&#176;&#172;&#247;           > 18 C0 B0 AC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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