Task 38614798

Name hif2a_2_A28_A04_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND8621_0
Workunit 31567157
Created 17 Apr 2026, 13:44:24 UTC
Sent 17 Apr 2026, 13:53:22 UTC
Report deadline 22 Apr 2026, 13:53:22 UTC
Received 18 Apr 2026, 10:50:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609605
Run time 3 hours 56 min 17 sec
CPU time 3 hours 56 min 17 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 486.21 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>
01:52:13 (39008): wrapper (7.9.26016): starting
01:52:13 (39008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A04_0.pdb
QB_A28_A04_0.xml
QB_A28_A04.inpcrd
QB_A28_A04_input.yaml
QB_A28_A04.pdb
QB_A28_A04.prmtop
QB_A28_A04_sys.xml
run.bat
run.sh
01:52:14 (39008): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:52:14 (39008): 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
05:50:28 (39008): C:/Windows/system32/cmd.exe exited; CPU time 14177.031250
05:50:28 (39008): 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: 307494535 bytes.
Dumping objects ->
{3835519} normal block at 0x00000240044B5100, 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 0x00000240061C7750, 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 0x00000240061C7930, 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 0x00000240061C76F0, 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 0x00000240061C7B10, 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 0x00000240044B5090, 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 0x00000240044AE4C0, 8 bytes long.
 Data: <  H @   > 00 00 48 04 40 02 00 00 
{3833961} normal block at 0x00000240044AE470, 8 bytes long.
 Data: <P&#220;I @   > 50 DC 49 04 40 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000240044A1B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000240044A2800, 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 0x00000240044B65B0, 16 bytes long.
 Data: < oK @           > 88 6F 4B 04 40 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000240044B6510, 16 bytes long.
 Data: <`oK @           > 60 6F 4B 04 40 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000240044AFB40, 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 0x00000240044B6880, 16 bytes long.
 Data: <8oK @           > 38 6F 4B 04 40 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000240044B6B50, 16 bytes long.
 Data: < oK @           > 10 6F 4B 04 40 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000240044B6740, 16 bytes long.
 Data: <&#232;nK @           > E8 6E 4B 04 40 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000240044B68D0, 16 bytes long.
 Data: <&#192;nK @           > C0 6E 4B 04 40 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000240044B5560, 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 0x00000240044B64C0, 16 bytes long.
 Data: <&#184;&#247;I @           > B8 F7 49 04 40 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000240044B07A0, 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 0x00000240044B6B00, 16 bytes long.
 Data: < &#247;I @           > 90 F7 49 04 40 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000240044B6470, 16 bytes long.
 Data: <h&#247;I @           > 68 F7 49 04 40 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000240044B5F70, 16 bytes long.
 Data: <@&#247;I @           > 40 F7 49 04 40 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000240044B66A0, 16 bytes long.
 Data: < &#247;I @           > 18 F7 49 04 40 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000240044B5E80, 16 bytes long.
 Data: <&#240;&#246;I @           > F0 F6 49 04 40 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000240044B63D0, 16 bytes long.
 Data: <&#200;&#246;I @           > C8 F6 49 04 40 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000240044AFC00, 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 0x00000240044B6380, 16 bytes long.
 Data: <&#160;&#246;I @           > A0 F6 49 04 40 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002400449F6A0, 320 bytes long.
 Data: < cK @    &#252;J @   > 80 63 4B 04 40 02 00 00 00 FC 4A 04 40 02 00 00 
{276} normal block at 0x00000240044B6A10, 16 bytes long.
 Data: <&#160;nK @           > A0 6E 4B 04 40 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000240044B6AB0, 16 bytes long.
 Data: <xnK @           > 78 6E 4B 04 40 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000240044B0740, 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 0x00000240044B5E30, 16 bytes long.
 Data: <PnK @           > 50 6E 4B 04 40 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000240044B0080, 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 0x00000240044B6330, 16 bytes long.
 Data: < mK @           > 98 6D 4B 04 40 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000240044B5DE0, 16 bytes long.
 Data: <pmK @           > 70 6D 4B 04 40 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000240044B61A0, 16 bytes long.
 Data: <HmK @           > 48 6D 4B 04 40 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000240044B69C0, 16 bytes long.
 Data: < mK @           > 20 6D 4B 04 40 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000240044B67E0, 16 bytes long.
 Data: <&#248;lK @           > F8 6C 4B 04 40 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000240044B6920, 16 bytes long.
 Data: <&#208;lK @           > D0 6C 4B 04 40 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000240044B66F0, 16 bytes long.
 Data: <&#160;SK @           > A0 53 4B 04 40 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000240044B53A0, 40 bytes long.
 Data: <&#240;fK @    PK @   > F0 66 4B 04 40 02 00 00 90 50 4B 04 40 02 00 00 
{262} normal block at 0x00000240044B6290, 16 bytes long.
 Data: <&#176;lK @           > B0 6C 4B 04 40 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000240044B62E0, 16 bytes long.
 Data: < lK @           > 88 6C 4B 04 40 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000240044B0320, 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 0x00000240044B6A60, 16 bytes long.
 Data: <`lK @           > 60 6C 4B 04 40 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000240044B6C60, 992 bytes long.
 Data: <`jK @     K @   > 60 6A 4B 04 40 02 00 00 20 03 4B 04 40 02 00 00 
{94} normal block at 0x00000240044AFEA0, 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 0x00000240044AD9D0, 16 bytes long.
 Data: <&#208;&#243;I @           > D0 F3 49 04 40 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002400449F3D0, 40 bytes long.
 Data: <&#208;&#217;J @   &#160;&#254;J @   > D0 D9 4A 04 40 02 00 00 A0 FE 4A 04 40 02 00 00 
{71} normal block at 0x00000240044ADA20, 16 bytes long.
 Data: < &#234;>&#172;&#247;           > 80 EA 3E AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000240044AE240, 16 bytes long.
 Data: <@&#233;>&#172;&#247;           > 40 E9 3E AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000240044AE0B0, 16 bytes long.
 Data: <&#248;W;&#172;&#247;           > F8 57 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000240044ADF20, 16 bytes long.
 Data: <&#216;W;&#172;&#247;           > D8 57 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000240044ADD90, 16 bytes long.
 Data: <P ;&#172;&#247;           > 50 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000240044AD980, 16 bytes long.
 Data: <0 ;&#172;&#247;           > 30 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000240044ADCF0, 16 bytes long.
 Data: <&#224; ;&#172;&#247;           > E0 02 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000240044ADC00, 16 bytes long.
 Data: <  ;&#172;&#247;           > 10 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000240044ADE30, 16 bytes long.
 Data: <p ;&#172;&#247;           > 70 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000240044AD8E0, 16 bytes long.
 Data: < &#192;9&#172;&#247;           > 18 C0 39 AC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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