Task 38618240

Name HIF2A_2_A29_A11_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND2451_0
Workunit 31569764
Created 18 Apr 2026, 11:08:59 UTC
Sent 18 Apr 2026, 11:09:04 UTC
Report deadline 23 Apr 2026, 11:09:04 UTC
Received 20 Apr 2026, 15:02:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650089
Run time 3 hours 27 min 52 sec
CPU time 3 hours 27 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 531.15 MB
Peak swap size 24.57 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:51:46 (25508): wrapper (7.9.26016): starting
20:51:46 (25508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A11_0.pdb
QB_A29_A11_0.xml
QB_A29_A11.inpcrd
QB_A29_A11_input.yaml
QB_A29_A11.pdb
QB_A29_A11.prmtop
QB_A29_A11_sys.xml
run.bat
run.sh
20:51:47 (25508): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:51:47 (25508): 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\1\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\1\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
00:08:39 (25508): C:/Windows/system32/cmd.exe exited; CPU time 12472.171875
00:08:39 (25508): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 150004592 bytes.
Dumping objects ->
{3835552} normal block at 0x000001C7131468A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835541} normal block at 0x000001C713146830, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x000001C7131466E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835519} normal block at 0x000001C713146590, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x000001C713146670, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835477} normal block at 0x000001C71501A440, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x000001C71502DC60, 85 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) : {3835463} normal block at 0x000001C71313D290, 8 bytes long.
 Data: <  &#185; &#199;   > 00 00 B9 14 C7 01 00 00 
{3834681} normal block at 0x000001C71502C180, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001C71313D920, 8 bytes long.
 Data: <0K  &#199;   > 30 4B 0A 15 C7 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001C713130D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C713131DB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001C713144AC0, 16 bytes long.
 Data: <&#168;a  &#199;           > A8 61 14 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C713144E80, 16 bytes long.
 Data: < a  &#199;           > 80 61 14 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C713140C10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001C7131451F0, 16 bytes long.
 Data: <Xa  &#199;           > 58 61 14 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C713145A10, 16 bytes long.
 Data: <0a  &#199;           > 30 61 14 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C7131451A0, 16 bytes long.
 Data: < a  &#199;           > 08 61 14 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C713145290, 16 bytes long.
 Data: <&#224;`  &#199;           > E0 60 14 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C7131462F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001C713144D90, 16 bytes long.
 Data: <X&#182;  &#199;           > 58 B6 12 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C7131417B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001C713145970, 16 bytes long.
 Data: <0&#182;  &#199;           > 30 B6 12 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C7131456A0, 16 bytes long.
 Data: < &#182;  &#199;           > 08 B6 12 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C7131456F0, 16 bytes long.
 Data: <&#224;&#181;  &#199;           > E0 B5 12 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C713145790, 16 bytes long.
 Data: <&#184;&#181;  &#199;           > B8 B5 12 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C713145740, 16 bytes long.
 Data: < &#181;  &#199;           > 90 B5 12 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C713145920, 16 bytes long.
 Data: <h&#181;  &#199;           > 68 B5 12 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C713141330, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001C713144D40, 16 bytes long.
 Data: <@&#181;  &#199;           > 40 B5 12 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C71312B540, 320 bytes long.
 Data: <@M  &#199;   0   &#199;   > 40 4D 14 13 C7 01 00 00 30 13 14 13 C7 01 00 00 
{271} normal block at 0x000001C713145150, 16 bytes long.
 Data: <&#192;`  &#199;           > C0 60 14 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C713144E30, 16 bytes long.
 Data: < `  &#199;           > 98 60 14 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C713141210, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001C713145880, 16 bytes long.
 Data: <p`  &#199;           > 70 60 14 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C713140970, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001C713145650, 16 bytes long.
 Data: <&#184;_  &#199;           > B8 5F 14 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C713144FC0, 16 bytes long.
 Data: < _  &#199;           > 90 5F 14 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C713144B60, 16 bytes long.
 Data: <h_  &#199;           > 68 5F 14 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C7131459C0, 16 bytes long.
 Data: <@_  &#199;           > 40 5F 14 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C713144DE0, 16 bytes long.
 Data: < _  &#199;           > 18 5F 14 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C713145380, 16 bytes long.
 Data: <&#240;^  &#199;           > F0 5E 14 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C713144CA0, 16 bytes long.
 Data: <&#160;&#240;  &#199;           > A0 F0 12 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C71312F0A0, 40 bytes long.
 Data: <&#160;L  &#199;   @&#164;  &#199;   > A0 4C 14 13 C7 01 00 00 40 A4 01 15 C7 01 00 00 
{257} normal block at 0x000001C7131458D0, 16 bytes long.
 Data: <&#208;^  &#199;           > D0 5E 14 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C713145100, 16 bytes long.
 Data: <&#168;^  &#199;           > A8 5E 14 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C713141630, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001C713145470, 16 bytes long.
 Data: < ^  &#199;           > 80 5E 14 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C713145E80, 992 bytes long.
 Data: <pT  &#199;   0   &#199;   > 70 54 14 13 C7 01 00 00 30 16 14 13 C7 01 00 00 
{89} normal block at 0x000001C713140C70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001C71313D5B0, 16 bytes long.
 Data: < &#214;  &#199;           > 90 D6 12 13 C7 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001C71312D690, 40 bytes long.
 Data: <&#176;&#213;  &#199;   p   &#199;   > B0 D5 13 13 C7 01 00 00 70 0C 14 13 C7 01 00 00 
{66} normal block at 0x000001C71313DD80, 16 bytes long.
 Data: < &#234;r&#175;&#247;           > 80 EA 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C71313D790, 16 bytes long.
 Data: <@&#233;r&#175;&#247;           > 40 E9 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C71313D740, 16 bytes long.
 Data: <&#248;Wo&#175;&#247;           > F8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C71313D240, 16 bytes long.
 Data: <&#216;Wo&#175;&#247;           > D8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C71313D4C0, 16 bytes long.
 Data: <P o&#175;&#247;           > 50 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C71313E140, 16 bytes long.
 Data: <0 o&#175;&#247;           > 30 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C71313E0A0, 16 bytes long.
 Data: <&#224; o&#175;&#247;           > E0 02 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C71313D6F0, 16 bytes long.
 Data: <  o&#175;&#247;           > 10 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C71313DD30, 16 bytes long.
 Data: <p o&#175;&#247;           > 70 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C71313DC40, 16 bytes long.
 Data: < &#192;m&#175;&#247;           > 18 C0 6D AF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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