Task 38621225

Name hif2a_2_A26_A11_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND6341_0
Workunit 31572117
Created 20 Apr 2026, 8:25:01 UTC
Sent 20 Apr 2026, 8:25:15 UTC
Report deadline 25 Apr 2026, 8:25:15 UTC
Received 20 Apr 2026, 19:38:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651386
Run time 2 hours 55 min 26 sec
CPU time 2 hours 54 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,531.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 432.68 MB
Peak swap size 9.63 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
18:43:13 (13864): wrapper (7.9.26016): starting
18:43:13 (13864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A11_0.pdb
QB_A26_A11_0.xml
QB_A26_A11.inpcrd
QB_A26_A11_input.yaml
QB_A26_A11.pdb
QB_A26_A11.prmtop
QB_A26_A11_sys.xml
run.bat
run.sh
18:43:14 (13864): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:43:14 (13864): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
21:37:34 (13864): C:/Windows/system32/cmd.exe exited; CPU time 10482.734375
21:37:34 (13864): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 220603353 bytes.
Dumping objects ->
{3835685} normal block at 0x00000231117ED0B0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835674} normal block at 0x00000231117ED270, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835663} normal block at 0x000002310FA96330, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835652} normal block at 0x000002310FA96250, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835641} normal block at 0x000002310FA96170, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835610} normal block at 0x00000231117D88E0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835599} normal block at 0x00000231117EB5C0, 195 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) : {3835596} normal block at 0x000002310FA8EE40, 8 bytes long.
 Data: <  &#164; 1   > 00 00 A4 0F 31 02 00 00 
{3834756} normal block at 0x00000231117EA5C0, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002310FA8EAD0, 8 bytes long.
 Data: < &#229;&#167; 1   > 90 E5 A7 0F 31 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002310FA83A10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002310FA7F740, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002310FA97970, 16 bytes long.
 Data: <&#184; &#169; 1           > B8 81 A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002310FA977E0, 16 bytes long.
 Data: <  &#169; 1           > 90 81 A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002310FA91390, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002310FA97600, 16 bytes long.
 Data: <h &#169; 1           > 68 81 A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002310FA97920, 16 bytes long.
 Data: <@ &#169; 1           > 40 81 A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002310FA96F70, 16 bytes long.
 Data: <  &#169; 1           > 18 81 A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002310FA97010, 16 bytes long.
 Data: <&#240; &#169; 1           > F0 80 A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002310FA965D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002310FA970B0, 16 bytes long.
 Data: < 0&#169; 1           > 18 30 A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002310FA91210, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002310FA96ED0, 16 bytes long.
 Data: <&#240;/&#169; 1           > F0 2F A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002310FA97D80, 16 bytes long.
 Data: <&#200;/&#169; 1           > C8 2F A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002310FA97C90, 16 bytes long.
 Data: <&#160;/&#169; 1           > A0 2F A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002310FA97790, 16 bytes long.
 Data: <x/&#169; 1           > 78 2F A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002310FA97150, 16 bytes long.
 Data: <P/&#169; 1           > 50 2F A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002310FA97E20, 16 bytes long.
 Data: <(/&#169; 1           > 28 2F A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002310FA90C10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002310FA97C40, 16 bytes long.
 Data: < /&#169; 1           > 00 2F A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002310FA92F00, 320 bytes long.
 Data: <@|&#169; 1     &#169; 1   > 40 7C A9 0F 31 02 00 00 10 0C A9 0F 31 02 00 00 
{274} normal block at 0x000002310FA97BF0, 16 bytes long.
 Data: <&#208; &#169; 1           > D0 80 A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002310FA97DD0, 16 bytes long.
 Data: <&#168; &#169; 1           > A8 80 A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002310FA90E50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002310FA97560, 16 bytes long.
 Data: <  &#169; 1           > 80 80 A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002310FA91090, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002310FA97470, 16 bytes long.
 Data: <&#200; &#169; 1           > C8 7F A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002310FA97B00, 16 bytes long.
 Data: <&#160; &#169; 1           > A0 7F A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002310FA97100, 16 bytes long.
 Data: <x &#169; 1           > 78 7F A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002310FA976F0, 16 bytes long.
 Data: <P &#169; 1           > 50 7F A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002310FA97880, 16 bytes long.
 Data: <( &#169; 1           > 28 7F A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002310FA97A10, 16 bytes long.
 Data: <  &#169; 1           > 00 7F A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002310FA97BA0, 16 bytes long.
 Data: <&#240;d&#169; 1           > F0 64 A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002310FA964F0, 40 bytes long.
 Data: <&#160;{&#169; 1   &#224; } 1   > A0 7B A9 0F 31 02 00 00 E0 88 7D 11 31 02 00 00 
{260} normal block at 0x000002310FA971A0, 16 bytes long.
 Data: <&#224;~&#169; 1           > E0 7E A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002310FA97510, 16 bytes long.
 Data: <&#184;~&#169; 1           > B8 7E A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002310FA90730, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002310FA96F20, 16 bytes long.
 Data: < ~&#169; 1           > 90 7E A9 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002310FA97E90, 992 bytes long.
 Data: < o&#169; 1   0 &#169; 1   > 20 6F A9 0F 31 02 00 00 30 07 A9 0F 31 02 00 00 
{92} normal block at 0x000002310FA90910, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002310FA8E300, 16 bytes long.
 Data: < (&#168; 1           > 10 28 A8 0F 31 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002310FA82810, 40 bytes long.
 Data: < &#227;&#168; 1    	&#169; 1   > 00 E3 A8 0F 31 02 00 00 10 09 A9 0F 31 02 00 00 
{69} normal block at 0x000002310FA8ED50, 16 bytes long.
 Data: < &#234;&#198;c&#247;           > 80 EA C6 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002310FA8E490, 16 bytes long.
 Data: <@&#233;&#198;c&#247;           > 40 E9 C6 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002310FA8EA30, 16 bytes long.
 Data: <&#248;W&#195;c&#247;           > F8 57 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002310FA8EC60, 16 bytes long.
 Data: <&#216;W&#195;c&#247;           > D8 57 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002310FA8EDA0, 16 bytes long.
 Data: <P &#195;c&#247;           > 50 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002310FA8E3F0, 16 bytes long.
 Data: <0 &#195;c&#247;           > 30 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002310FA8EF80, 16 bytes long.
 Data: <&#224; &#195;c&#247;           > E0 02 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002310FA8EC10, 16 bytes long.
 Data: <  &#195;c&#247;           > 10 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002310FA8E620, 16 bytes long.
 Data: <p &#195;c&#247;           > 70 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002310FA8E850, 16 bytes long.
 Data: < &#192;&#193;c&#247;           > 18 C0 C1 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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