Task 38612151

Name hif2a_A02_A36_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND8672_0
Workunit 31564795
Created 16 Apr 2026, 3:38:17 UTC
Sent 16 Apr 2026, 3:38:19 UTC
Report deadline 21 Apr 2026, 3:38:19 UTC
Received 17 Apr 2026, 9:59:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628087
Run time 8 hours 24 min 32 sec
CPU time 7 hours 9 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,810.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 12.33 GB
Peak swap size 12.57 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
09:35:12 (19620): wrapper (7.9.26016): starting
09:35:12 (19620): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A36_0.pdb
QB_A02_A36_0.xml
QB_A02_A36.inpcrd
QB_A02_A36_input.yaml
QB_A02_A36.pdb
QB_A02_A36.prmtop
QB_A02_A36_sys.xml
run.bat
run.sh
09:35:13 (19620): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:35:13 (19620): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' &#178;&#187;&#202;&#199;&#196;&#218;&#178;&#191;&#187;&#242;&#205;&#226;&#178;&#191;&#195;&#252;&#193;&#238;&#163;&#172;&#210;&#178;&#178;&#187;&#202;&#199;&#191;&#201;&#212;&#203;&#208;&#208;&#181;&#196;&#179;&#204;&#208;&#242;
&#187;&#242;&#197;&#250;&#180;&#166;&#192;&#237;&#206;&#196;&#188;&#254;&#161;&#163;
  WARNING: The script pyaml.exe is installed in 'D:\BOINCproject\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 'D:\BOINCproject\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
17:58:16 (19620): C:/Windows/system32/cmd.exe exited; CPU time 25752.890625
17:58:16 (19620): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 667019565 bytes.
Dumping objects ->
{3835684} normal block at 0x0000025F3FEB6FB0, 48 bytes long.
 Data: <PATH=D:\BOINCpro> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 
{3835673} normal block at 0x0000025F41F02D30, 32 bytes long.
 Data: <HOME=D:\BOINCpro> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 
{3835662} normal block at 0x0000025F41F03510, 32 bytes long.
 Data: <TMP=D:\BOINCproj> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 6A 
{3835651} normal block at 0x0000025F41F031B0, 32 bytes long.
 Data: <TEMP=D:\BOINCpro> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 
{3835640} normal block at 0x0000025F41F036F0, 32 bytes long.
 Data: <TMPDIR=D:\BOINCp> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 70 
{3835609} normal block at 0x0000025F3FEB6F40, 48 bytes long.
 Data: <PATH=D:\BOINCpro> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 
..\api\boinc_api.cpp(309) : {3835596} normal block at 0x0000025F3FEAE9F0, 8 bytes long.
 Data: <  F@_   > 00 00 46 40 5F 02 00 00 
{3834101} normal block at 0x0000025F3FEAEC70, 8 bytes long.
 Data: < W A_   > 20 57 F1 41 5F 02 00 00 
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x0000025F3FEA2430, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000025F3FEA3220, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{307} normal block at 0x0000025F3FEB7F80, 16 bytes long.
 Data: <H  ?_           > 48 8A EB 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000025F3FEB84D0, 16 bytes long.
 Data: <   ?_           > 20 8A EB 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000025F3FEB1220, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{304} normal block at 0x0000025F3FEB8480, 16 bytes long.
 Data: <   ?_           > F8 89 EB 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000025F3FEB8430, 16 bytes long.
 Data: <   ?_           > D0 89 EB 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000025F3FEB78F0, 16 bytes long.
 Data: <   ?_           > A8 89 EB 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000025F3FEB85C0, 16 bytes long.
 Data: <   ?_           > 80 89 EB 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000025F3FEB6920, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{299} normal block at 0x0000025F3FEB7BC0, 16 bytes long.
 Data: <   ?_           > F8 18 EA 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025F3FEB1640, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{297} normal block at 0x0000025F3FEB86B0, 16 bytes long.
 Data: <   ?_           > D0 18 EA 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025F3FEB7850, 16 bytes long.
 Data: <   ?_           > A8 18 EA 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025F3FEB7B70, 16 bytes long.
 Data: <   ?_           > 80 18 EA 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025F3FEB8340, 16 bytes long.
 Data: <X  ?_           > 58 18 EA 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025F3FEB7B20, 16 bytes long.
 Data: <0  ?_           > 30 18 EA 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025F3FEB7D00, 16 bytes long.
 Data: <   ?_           > 08 18 EA 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025F3FEB15E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{289} normal block at 0x0000025F3FEB7AD0, 16 bytes long.
 Data: <   ?_           > E0 17 EA 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025F3FEA17E0, 320 bytes long.
 Data: < z ?_      ?_   > D0 7A EB 3F 5F 02 00 00 E0 15 EB 3F 5F 02 00 00 
{287} normal block at 0x0000025F3FEB7A80, 16 bytes long.
 Data: <`  ?_           > 60 89 EB 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025F3FEB8660, 16 bytes long.
 Data: <8  ?_           > 38 89 EB 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025F3FEB1520, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{284} normal block at 0x0000025F3FEB83E0, 16 bytes long.
 Data: <   ?_           > 10 89 EB 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025F3FEB1700, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{282} normal block at 0x0000025F3FEB8020, 16 bytes long.
 Data: <X  ?_           > 58 88 EB 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025F3FEB7A30, 16 bytes long.
 Data: <0  ?_           > 30 88 EB 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025F3FEB7CB0, 16 bytes long.
 Data: <   ?_           > 08 88 EB 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025F3FEB7990, 16 bytes long.
 Data: <   ?_           > E0 87 EB 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025F3FEB7D50, 16 bytes long.
 Data: <   ?_           > B8 87 EB 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025F3FEB77B0, 16 bytes long.
 Data: <   ?_           > 90 87 EB 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025F3FEB78A0, 16 bytes long.
 Data: <pj ?_           > 70 6A EB 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025F3FEB6A70, 40 bytes long.
 Data: < x ?_   @o ?_   > A0 78 EB 3F 5F 02 00 00 40 6F EB 3F 5F 02 00 00 
{273} normal block at 0x0000025F3FEB8250, 16 bytes long.
 Data: <p  ?_           > 70 87 EB 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025F3FEB7800, 16 bytes long.
 Data: <H  ?_           > 48 87 EB 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025F3FEB1040, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{270} normal block at 0x0000025F3FEB79E0, 16 bytes long.
 Data: <   ?_           > 20 87 EB 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025F3FEB8720, 992 bytes long.
 Data: < y ?_   @  ?_   > E0 79 EB 3F 5F 02 00 00 40 10 EB 3F 5F 02 00 00 
{105} normal block at 0x0000025F3FEB0FE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{104} normal block at 0x0000025F3FEAF3F0, 16 bytes long.
 Data: < j ?_           > E0 6A EB 3F 5F 02 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x0000025F3FEB6AE0, 40 bytes long.
 Data: <   ?_      ?_   > F0 F3 EA 3F 5F 02 00 00 E0 0F EB 3F 5F 02 00 00 
{80} normal block at 0x0000025F3FEAF350, 16 bytes long.
 Data: <                > 80 EA FB 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000025F3FEAF800, 16 bytes long.
 Data: <@               > 40 E9 FB 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000025F3FEAF170, 16 bytes long.
 Data: < W              > F8 57 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000025F3FEAF300, 16 bytes long.
 Data: < W              > D8 57 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000025F3FEAF530, 16 bytes long.
 Data: <P               > 50 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000025F3FEAEFE0, 16 bytes long.
 Data: <0               > 30 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000025F3FEAF7B0, 16 bytes long.
 Data: <                > E0 02 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000025F3FEAEE00, 16 bytes long.
 Data: <                > 10 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000025F3FEAF120, 16 bytes long.
 Data: <p               > 70 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025F3FEAEF40, 16 bytes long.
 Data: <                > 18 C0 F6 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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