Task 38615151

Name hif2a_2_A28_A22_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND4832_0
Workunit 31567453
Created 17 Apr 2026, 16:46:51 UTC
Sent 17 Apr 2026, 16:57:17 UTC
Report deadline 22 Apr 2026, 16:57:17 UTC
Received 18 Apr 2026, 5:56:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651254
Run time 2 hours 49 min 33 sec
CPU time 2 hours 49 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,206.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 459.48 MB
Peak swap size 8.01 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:01:36 (37840): wrapper (7.9.26016): starting
23:01:36 (37840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A22_0.pdb
QB_A28_A22_0.xml
QB_A28_A22.inpcrd
QB_A28_A22_input.yaml
QB_A28_A22.pdb
QB_A28_A22.prmtop
QB_A28_A22_sys.xml
run.bat
run.sh
23:01:37 (37840): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:01:37 (37840): 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 'F:\BOINC\slots\4\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 'F:\BOINC\slots\4\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
01:55:20 (37840): C:/Windows/system32/cmd.exe exited; CPU time 10173.937500
01:55:20 (37840): 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: 235573139 bytes.
Dumping objects ->
{3835197} normal block at 0x000001CEB47A8810, 48 bytes long.
 Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835186} normal block at 0x000001CEB73775E0, 32 bytes long.
 Data: <HOME=F:\BOINC\sl> 48 4F 4D 45 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835175} normal block at 0x000001CEB7376C20, 32 bytes long.
 Data: <TMP=F:\BOINC\slo> 54 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835164} normal block at 0x000001CEB73774C0, 32 bytes long.
 Data: <TEMP=F:\BOINC\sl> 54 45 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835153} normal block at 0x000001CEB7377AC0, 32 bytes long.
 Data: <TMPDIR=F:\BOINC\> 54 4D 50 44 49 52 3D 46 3A 5C 42 4F 49 4E 43 5C 
{3835122} normal block at 0x000001CEB47A81F0, 48 bytes long.
 Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835109} normal block at 0x000001CEB479D100, 8 bytes long.
 Data: <  &#188;&#180;&#206;   > 00 00 BC B4 CE 01 00 00 
{3833959} normal block at 0x000001CEB479CE80, 8 bytes long.
 Data: < &#230;#&#183;&#206;   > 20 E6 23 B7 CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001CEB47927D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CEB4794370, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001CEB47A79D0, 16 bytes long.
 Data: <8 z&#180;&#206;           > 38 80 7A B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CEB47A6DA0, 16 bytes long.
 Data: <  z&#180;&#206;           > 10 80 7A B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CEB47A3F80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001CEB47A7890, 16 bytes long.
 Data: <&#232; z&#180;&#206;           > E8 7F 7A B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CEB47A7520, 16 bytes long.
 Data: <&#192; z&#180;&#206;           > C0 7F 7A B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CEB47A7840, 16 bytes long.
 Data: <  z&#180;&#206;           > 98 7F 7A B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CEB47A74D0, 16 bytes long.
 Data: <p z&#180;&#206;           > 70 7F 7A B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CEB47A83B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001CEB47A77F0, 16 bytes long.
 Data: <&#200;&#254;x&#180;&#206;           > C8 FE 78 B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CEB47A3860, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001CEB47A7480, 16 bytes long.
 Data: <&#160;&#254;x&#180;&#206;           > A0 FE 78 B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CEB47A6D50, 16 bytes long.
 Data: <x&#254;x&#180;&#206;           > 78 FE 78 B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CEB47A7700, 16 bytes long.
 Data: <P&#254;x&#180;&#206;           > 50 FE 78 B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CEB47A73E0, 16 bytes long.
 Data: <(&#254;x&#180;&#206;           > 28 FE 78 B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CEB47A6F80, 16 bytes long.
 Data: < &#254;x&#180;&#206;           > 00 FE 78 B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CEB47A7020, 16 bytes long.
 Data: <&#216;&#253;x&#180;&#206;           > D8 FD 78 B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CEB47A32C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001CEB47A72F0, 16 bytes long.
 Data: <&#176;&#253;x&#180;&#206;           > B0 FD 78 B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CEB478FDB0, 320 bytes long.
 Data: <&#240;rz&#180;&#206;   &#192;2z&#180;&#206;   > F0 72 7A B4 CE 01 00 00 C0 32 7A B4 CE 01 00 00 
{275} normal block at 0x000001CEB47A7110, 16 bytes long.
 Data: <P z&#180;&#206;           > 50 7F 7A B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CEB47A70C0, 16 bytes long.
 Data: <( z&#180;&#206;           > 28 7F 7A B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CEB47A3440, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001CEB47A72A0, 16 bytes long.
 Data: <  z&#180;&#206;           > 00 7F 7A B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CEB47A3F20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001CEB47A7980, 16 bytes long.
 Data: <H~z&#180;&#206;           > 48 7E 7A B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CEB47A6F30, 16 bytes long.
 Data: < ~z&#180;&#206;           > 20 7E 7A B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CEB47A76B0, 16 bytes long.
 Data: <&#248;}z&#180;&#206;           > F8 7D 7A B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CEB47A6E90, 16 bytes long.
 Data: <&#208;}z&#180;&#206;           > D0 7D 7A B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CEB47A7A70, 16 bytes long.
 Data: <&#168;}z&#180;&#206;           > A8 7D 7A B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CEB47A7430, 16 bytes long.
 Data: < }z&#180;&#206;           > 80 7D 7A B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CEB47A7250, 16 bytes long.
 Data: <&#240; y&#180;&#206;           > F0 08 79 B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CEB47908F0, 40 bytes long.
 Data: <Prz&#180;&#206;   &#240; z&#180;&#206;   > 50 72 7A B4 CE 01 00 00 F0 81 7A B4 CE 01 00 00 
{261} normal block at 0x000001CEB47A7390, 16 bytes long.
 Data: <`}z&#180;&#206;           > 60 7D 7A B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CEB47A7B10, 16 bytes long.
 Data: <8}z&#180;&#206;           > 38 7D 7A B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CEB47A3DA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001CEB47A7750, 16 bytes long.
 Data: < }z&#180;&#206;           > 10 7D 7A B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CEB47A7D10, 992 bytes long.
 Data: <Pwz&#180;&#206;   &#160;=z&#180;&#206;   > 50 77 7A B4 CE 01 00 00 A0 3D 7A B4 CE 01 00 00 
{93} normal block at 0x000001CEB47A39E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001CEB479CB60, 16 bytes long.
 Data: < 0z&#180;&#206;           > 10 30 7A B4 CE 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001CEB47A3010, 40 bytes long.
 Data: <`&#203;y&#180;&#206;   &#224;9z&#180;&#206;   > 60 CB 79 B4 CE 01 00 00 E0 39 7A B4 CE 01 00 00 
{70} normal block at 0x000001CEB479C480, 16 bytes long.
 Data: < &#234;t&#183;&#246;           > 80 EA 74 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CEB479C980, 16 bytes long.
 Data: <@&#233;t&#183;&#246;           > 40 E9 74 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CEB479C930, 16 bytes long.
 Data: <&#248;Wq&#183;&#246;           > F8 57 71 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CEB479C7A0, 16 bytes long.
 Data: <&#216;Wq&#183;&#246;           > D8 57 71 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CEB479C750, 16 bytes long.
 Data: <P q&#183;&#246;           > 50 04 71 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CEB479C6B0, 16 bytes long.
 Data: <0 q&#183;&#246;           > 30 04 71 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CEB479D010, 16 bytes long.
 Data: <&#224; q&#183;&#246;           > E0 02 71 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CEB479CE30, 16 bytes long.
 Data: <  q&#183;&#246;           > 10 04 71 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CEB479C430, 16 bytes long.
 Data: <p q&#183;&#246;           > 70 04 71 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CEB479CB10, 16 bytes long.
 Data: < &#192;o&#183;&#246;           > 18 C0 6F B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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