Task 38614571

Name HIF2A_2_A27_A12_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND5399_0
Workunit 31566933
Created 17 Apr 2026, 13:40:27 UTC
Sent 17 Apr 2026, 13:53:22 UTC
Report deadline 22 Apr 2026, 13:53:22 UTC
Received 17 Apr 2026, 19:08:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609605
Run time 4 hours 1 min 41 sec
CPU time 4 hours 1 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,683.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 488.65 MB
Peak swap size 4.98 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:05:09 (15964): wrapper (7.9.26016): starting
10:05:09 (15964): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A12_0.pdb
QB_A27_A12_0.xml
QB_A27_A12.inpcrd
QB_A27_A12_input.yaml
QB_A27_A12.pdb
QB_A27_A12.prmtop
QB_A27_A12_sys.xml
run.bat
run.sh
10:05:11 (15964): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:05:11 (15964): 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 'D:\BOINC\slots\0\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 'D:\BOINC\slots\0\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
14:08:33 (15964): C:/Windows/system32/cmd.exe exited; CPU time 14479.734375
14:08:33 (15964): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 287483737 bytes.
Dumping objects ->
{3835519} normal block at 0x000001ACE4F853A0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835508} normal block at 0x000001ACE6D20CD0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835497} normal block at 0x000001ACE6D20D90, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835486} normal block at 0x000001ACE6D20E50, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835475} normal block at 0x000001ACE6D20A90, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835444} normal block at 0x000001ACE4F85720, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835431} normal block at 0x000001ACE4F7DDE0, 8 bytes long.
 Data: <  E&#229;&#172;   > 00 00 45 E5 AC 01 00 00 
{3833961} normal block at 0x000001ACE4F7E560, 8 bytes long.
 Data: <P&#220;&#246;&#228;&#172;   > 50 DC F6 E4 AC 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001ACE4F71690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001ACE4F721D0, 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 0x000001ACE4F86BA0, 16 bytes long.
 Data: < o&#248;&#228;&#172;           > 88 6F F8 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001ACE4F86100, 16 bytes long.
 Data: <`o&#248;&#228;&#172;           > 60 6F F8 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001ACE4F80260, 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 0x000001ACE4F861A0, 16 bytes long.
 Data: <8o&#248;&#228;&#172;           > 38 6F F8 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001ACE4F86AB0, 16 bytes long.
 Data: < o&#248;&#228;&#172;           > 10 6F F8 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001ACE4F863D0, 16 bytes long.
 Data: <&#232;n&#248;&#228;&#172;           > E8 6E F8 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001ACE4F860B0, 16 bytes long.
 Data: <&#192;n&#248;&#228;&#172;           > C0 6E F8 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001ACE4F852C0, 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 0x000001ACE4F86330, 16 bytes long.
 Data: <&#184;&#247;&#246;&#228;&#172;           > B8 F7 F6 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ACE4F80800, 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 0x000001ACE4F862E0, 16 bytes long.
 Data: < &#247;&#246;&#228;&#172;           > 90 F7 F6 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ACE4F86060, 16 bytes long.
 Data: <h&#247;&#246;&#228;&#172;           > 68 F7 F6 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001ACE4F86010, 16 bytes long.
 Data: <@&#247;&#246;&#228;&#172;           > 40 F7 F6 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ACE4F85F20, 16 bytes long.
 Data: < &#247;&#246;&#228;&#172;           > 18 F7 F6 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ACE4F86B50, 16 bytes long.
 Data: <&#240;&#246;&#246;&#228;&#172;           > F0 F6 F6 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ACE4F86B00, 16 bytes long.
 Data: <&#200;&#246;&#246;&#228;&#172;           > C8 F6 F6 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001ACE4F7F9C0, 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 0x000001ACE4F86A10, 16 bytes long.
 Data: <&#160;&#246;&#246;&#228;&#172;           > A0 F6 F6 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001ACE4F6F6A0, 320 bytes long.
 Data: < j&#248;&#228;&#172;   &#192;&#249;&#247;&#228;&#172;   > 10 6A F8 E4 AC 01 00 00 C0 F9 F7 E4 AC 01 00 00 
{276} normal block at 0x000001ACE4F85ED0, 16 bytes long.
 Data: <&#160;n&#248;&#228;&#172;           > A0 6E F8 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001ACE4F864C0, 16 bytes long.
 Data: <xn&#248;&#228;&#172;           > 78 6E F8 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ACE4F803E0, 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 0x000001ACE4F85E80, 16 bytes long.
 Data: <Pn&#248;&#228;&#172;           > 50 6E F8 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ACE4F80620, 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 0x000001ACE4F86240, 16 bytes long.
 Data: < m&#248;&#228;&#172;           > 98 6D F8 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ACE4F85E30, 16 bytes long.
 Data: <pm&#248;&#228;&#172;           > 70 6D F8 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ACE4F85DE0, 16 bytes long.
 Data: <Hm&#248;&#228;&#172;           > 48 6D F8 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001ACE4F85FC0, 16 bytes long.
 Data: < m&#248;&#228;&#172;           > 20 6D F8 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ACE4F86290, 16 bytes long.
 Data: <&#248;l&#248;&#228;&#172;           > F8 6C F8 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001ACE4F86740, 16 bytes long.
 Data: <&#208;l&#248;&#228;&#172;           > D0 6C F8 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ACE4F86920, 16 bytes long.
 Data: <&#224;Q&#248;&#228;&#172;           > E0 51 F8 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001ACE4F851E0, 40 bytes long.
 Data: < i&#248;&#228;&#172;    W&#248;&#228;&#172;   > 20 69 F8 E4 AC 01 00 00 20 57 F8 E4 AC 01 00 00 
{262} normal block at 0x000001ACE4F85D40, 16 bytes long.
 Data: <&#176;l&#248;&#228;&#172;           > B0 6C F8 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001ACE4F86880, 16 bytes long.
 Data: < l&#248;&#228;&#172;           > 88 6C F8 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001ACE4F80020, 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 0x000001ACE4F85CF0, 16 bytes long.
 Data: <`l&#248;&#228;&#172;           > 60 6C F8 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001ACE4F86C60, 992 bytes long.
 Data: <&#240;\&#248;&#228;&#172;     &#248;&#228;&#172;   > F0 5C F8 E4 AC 01 00 00 20 00 F8 E4 AC 01 00 00 
{94} normal block at 0x000001ACE4F80560, 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 0x000001ACE4F7E330, 16 bytes long.
 Data: <&#208;&#243;&#246;&#228;&#172;           > D0 F3 F6 E4 AC 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001ACE4F6F3D0, 40 bytes long.
 Data: <0&#227;&#247;&#228;&#172;   ` &#248;&#228;&#172;   > 30 E3 F7 E4 AC 01 00 00 60 05 F8 E4 AC 01 00 00 
{71} normal block at 0x000001ACE4F7E100, 16 bytes long.
 Data: < &#234;&#193;&#154;&#247;           > 80 EA C1 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001ACE4F7D700, 16 bytes long.
 Data: <@&#233;&#193;&#154;&#247;           > 40 E9 C1 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001ACE4F7DF20, 16 bytes long.
 Data: <&#248;W&#190;&#154;&#247;           > F8 57 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001ACE4F7E470, 16 bytes long.
 Data: <&#216;W&#190;&#154;&#247;           > D8 57 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001ACE4F7DD90, 16 bytes long.
 Data: <P &#190;&#154;&#247;           > 50 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001ACE4F7E510, 16 bytes long.
 Data: <0 &#190;&#154;&#247;           > 30 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001ACE4F7E060, 16 bytes long.
 Data: <&#224; &#190;&#154;&#247;           > E0 02 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001ACE4F7DA70, 16 bytes long.
 Data: <  &#190;&#154;&#247;           > 10 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001ACE4F7DAC0, 16 bytes long.
 Data: <p &#190;&#154;&#247;           > 70 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001ACE4F7E290, 16 bytes long.
 Data: < &#192;&#188;&#154;&#247;           > 18 C0 BC 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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