Task 38611710

Name hif2a_A01_A11_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND3415_0
Workunit 31564406
Created 15 Apr 2026, 22:33:35 UTC
Sent 15 Apr 2026, 22:33:40 UTC
Report deadline 20 Apr 2026, 22:33:40 UTC
Received 16 Apr 2026, 13:18:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 3 hours 22 min 55 sec
CPU time 3 hours 0 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 511.41 MB
Peak swap size 12.69 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:42:09 (17592): wrapper (7.9.26016): starting
11:42:09 (17592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A11_0.pdb
QB_A01_A11_0.xml
QB_A01_A11.inpcrd
QB_A01_A11_input.yaml
QB_A01_A11.pdb
QB_A01_A11.prmtop
QB_A01_A11_sys.xml
run.bat
run.sh
11:42:10 (17592): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:42:10 (17592): 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 'c:\Boinc\005\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 'c:\Boinc\005\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
15:04:16 (17592): C:/Windows/system32/cmd.exe exited; CPU time 10844.421875
15:04:16 (17592): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 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: 367284385 bytes.
Dumping objects ->
{3835554} normal block at 0x00000251E7300460, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835543} normal block at 0x00000251E9131130, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835532} normal block at 0x00000251E91310D0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835521} normal block at 0x00000251E9131010, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835510} normal block at 0x00000251E91311F0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835479} normal block at 0x00000251E73003F0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835468} normal block at 0x00000251E736A460, 140 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) : {3835465} normal block at 0x00000251E72FD9A0, 8 bytes long.
 Data: <  ,&#231;Q   > 00 00 2C E7 51 02 00 00 
{3834689} normal block at 0x00000251E736A870, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x00000251E72FDBD0, 8 bytes long.
 Data: < &#215;.&#231;Q   > 80 D7 2E E7 51 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000251E72F0C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000251E72F1CC0, 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 0x00000251E7305BE0, 16 bytes long.
 Data: < f0&#231;Q           > 08 66 30 E7 51 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000251E73056E0, 16 bytes long.
 Data: <&#224;e0&#231;Q           > E0 65 30 E7 51 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000251E7300C70, 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 0x00000251E7305690, 16 bytes long.
 Data: <&#184;e0&#231;Q           > B8 65 30 E7 51 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000251E7305870, 16 bytes long.
 Data: < e0&#231;Q           > 90 65 30 E7 51 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000251E73061D0, 16 bytes long.
 Data: <he0&#231;Q           > 68 65 30 E7 51 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000251E73054B0, 16 bytes long.
 Data: <@e0&#231;Q           > 40 65 30 E7 51 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000251E7300230, 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 0x00000251E7305E60, 16 bytes long.
 Data: <h&#238;.&#231;Q           > 68 EE 2E E7 51 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000251E7300C10, 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 0x00000251E7305460, 16 bytes long.
 Data: <@&#238;.&#231;Q           > 40 EE 2E E7 51 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000251E7305640, 16 bytes long.
 Data: < &#238;.&#231;Q           > 18 EE 2E E7 51 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000251E73053C0, 16 bytes long.
 Data: <&#240;&#237;.&#231;Q           > F0 ED 2E E7 51 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000251E7305820, 16 bytes long.
 Data: <&#200;&#237;.&#231;Q           > C8 ED 2E E7 51 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000251E7305410, 16 bytes long.
 Data: <&#160;&#237;.&#231;Q           > A0 ED 2E E7 51 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000251E7305370, 16 bytes long.
 Data: <x&#237;.&#231;Q           > 78 ED 2E E7 51 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000251E7300BB0, 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 0x00000251E7305AF0, 16 bytes long.
 Data: <P&#237;.&#231;Q           > 50 ED 2E E7 51 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000251E72EED50, 320 bytes long.
 Data: <&#240;Z0&#231;Q   &#176; 0&#231;Q   > F0 5A 30 E7 51 02 00 00 B0 0B 30 E7 51 02 00 00 
{276} normal block at 0x00000251E7305E10, 16 bytes long.
 Data: < e0&#231;Q           > 20 65 30 E7 51 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000251E7306090, 16 bytes long.
 Data: <&#248;d0&#231;Q           > F8 64 30 E7 51 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000251E7300EB0, 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 0x00000251E73059B0, 16 bytes long.
 Data: <&#208;d0&#231;Q           > D0 64 30 E7 51 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000251E73013F0, 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 0x00000251E73057D0, 16 bytes long.
 Data: < d0&#231;Q           > 18 64 30 E7 51 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000251E73055A0, 16 bytes long.
 Data: <&#240;c0&#231;Q           > F0 63 30 E7 51 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000251E7305320, 16 bytes long.
 Data: <&#200;c0&#231;Q           > C8 63 30 E7 51 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000251E7306180, 16 bytes long.
 Data: <&#160;c0&#231;Q           > A0 63 30 E7 51 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000251E7305D70, 16 bytes long.
 Data: <xc0&#231;Q           > 78 63 30 E7 51 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000251E73055F0, 16 bytes long.
 Data: <Pc0&#231;Q           > 50 63 30 E7 51 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000251E7305550, 16 bytes long.
 Data: <  0&#231;Q           > 90 06 30 E7 51 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000251E7300690, 40 bytes long.
 Data: <PU0&#231;Q   &#240; 0&#231;Q   > 50 55 30 E7 51 02 00 00 F0 03 30 E7 51 02 00 00 
{262} normal block at 0x00000251E7305A50, 16 bytes long.
 Data: <0c0&#231;Q           > 30 63 30 E7 51 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000251E7306130, 16 bytes long.
 Data: < c0&#231;Q           > 08 63 30 E7 51 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000251E7301630, 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 0x00000251E7306270, 16 bytes long.
 Data: <&#224;b0&#231;Q           > E0 62 30 E7 51 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000251E73062E0, 992 bytes long.
 Data: <pb0&#231;Q   0 0&#231;Q   > 70 62 30 E7 51 02 00 00 30 16 30 E7 51 02 00 00 
{94} normal block at 0x00000251E7301390, 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 0x00000251E72FD040, 16 bytes long.
 Data: < &#193;.&#231;Q           > 20 C1 2E E7 51 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000251E72EC120, 40 bytes long.
 Data: <@&#208;/&#231;Q     0&#231;Q   > 40 D0 2F E7 51 02 00 00 90 13 30 E7 51 02 00 00 
{71} normal block at 0x00000251E72FDB30, 16 bytes long.
 Data: < &#234;&#222;&#170;&#246;           > 80 EA DE AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000251E72FD360, 16 bytes long.
 Data: <@&#233;&#222;&#170;&#246;           > 40 E9 DE AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000251E72FD4F0, 16 bytes long.
 Data: <&#248;W&#219;&#170;&#246;           > F8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000251E72FDE50, 16 bytes long.
 Data: <&#216;W&#219;&#170;&#246;           > D8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000251E72FD860, 16 bytes long.
 Data: <P &#219;&#170;&#246;           > 50 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000251E72FD220, 16 bytes long.
 Data: <0 &#219;&#170;&#246;           > 30 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000251E72FD1D0, 16 bytes long.
 Data: <&#224; &#219;&#170;&#246;           > E0 02 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000251E72FD720, 16 bytes long.
 Data: <  &#219;&#170;&#246;           > 10 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000251E72FD400, 16 bytes long.
 Data: <p &#219;&#170;&#246;           > 70 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000251E72FD7C0, 16 bytes long.
 Data: < &#192;&#217;&#170;&#246;           > 18 C0 D9 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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