Task 38616449

Name hif2a_A14_A05_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND7436_2
Workunit 31566425
Created 17 Apr 2026, 20:35:34 UTC
Sent 17 Apr 2026, 20:35:45 UTC
Report deadline 22 Apr 2026, 20:35:45 UTC
Received 17 Apr 2026, 23:28:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642350
Run time 2 hours 43 min 50 sec
CPU time 2 hours 34 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,414.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 456.82 MB
Peak swap size 9.46 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:44:06 (616056): wrapper (7.9.26016): starting
15:44:06 (616056): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
15:44:08 (616056): Library/usr/bin/tar.exe exited; CPU time 0.093750
15:44:08 (616056): 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:\ProgramData\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 'C:\ProgramData\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
18:26:32 (616056): C:/Windows/system32/cmd.exe exited; CPU time 9278.406250
18:26:32 (616056): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 219432009 bytes.
Dumping objects ->
{3835247} normal block at 0x0000025BD0DB4230, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000025BD0DB42A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000025BD0DB3660, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835214} normal block at 0x0000025BD0DB34A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000025BD0DB4310, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835172} normal block at 0x0000025BD2C0CE80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835159} normal block at 0x0000025BD0DA9430, 8 bytes long.
 Data: <  4&#209;[   > 00 00 34 D1 5B 02 00 00 
{3833957} normal block at 0x0000025BD0DA9160, 8 bytes long.
 Data: <pw&#222;&#208;[   > 70 77 DE D0 5B 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000025BD0D90480, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025BD0D97B30, 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 0x0000025BD0DA9C50, 16 bytes long.
 Data: <8&#181;&#218;&#208;[           > 38 B5 DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025BD0DA99D0, 16 bytes long.
 Data: < &#181;&#218;&#208;[           > 10 B5 DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025BD0DB4840, 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 0x0000025BD0DA9930, 16 bytes long.
 Data: <&#232;&#180;&#218;&#208;[           > E8 B4 DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025BD0DA97A0, 16 bytes long.
 Data: <&#192;&#180;&#218;&#208;[           > C0 B4 DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025BD0DA9CF0, 16 bytes long.
 Data: < &#180;&#218;&#208;[           > 98 B4 DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025BD0DA93E0, 16 bytes long.
 Data: <p&#180;&#218;&#208;[           > 70 B4 DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025BD0DB10E0, 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 0x0000025BD0DA9390, 16 bytes long.
 Data: < o&#218;&#208;[           > 98 6F DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025BD0DB4F60, 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 0x0000025BD0DA9980, 16 bytes long.
 Data: <po&#218;&#208;[           > 70 6F DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025BD0DA9B10, 16 bytes long.
 Data: <Ho&#218;&#208;[           > 48 6F DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025BD0DA9700, 16 bytes long.
 Data: < o&#218;&#208;[           > 20 6F DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025BD0DA9A70, 16 bytes long.
 Data: <&#248;n&#218;&#208;[           > F8 6E DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025BD0DA96B0, 16 bytes long.
 Data: <&#208;n&#218;&#208;[           > D0 6E DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025BD0DA8EE0, 16 bytes long.
 Data: <&#168;n&#218;&#208;[           > A8 6E DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025BD0DB4900, 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 0x0000025BD0DA98E0, 16 bytes long.
 Data: < n&#218;&#208;[           > 80 6E DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025BD0DA6E80, 320 bytes long.
 Data: <&#224; &#218;&#208;[    I&#219;&#208;[   > E0 98 DA D0 5B 02 00 00 00 49 DB D0 5B 02 00 00 
{274} normal block at 0x0000025BD0DA9AC0, 16 bytes long.
 Data: <P&#180;&#218;&#208;[           > 50 B4 DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025BD0DA9020, 16 bytes long.
 Data: <(&#180;&#218;&#208;[           > 28 B4 DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025BD0DB4960, 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 0x0000025BD0DA9340, 16 bytes long.
 Data: < &#180;&#218;&#208;[           > 00 B4 DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025BD0DB50E0, 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 0x0000025BD0DA8E90, 16 bytes long.
 Data: <H&#179;&#218;&#208;[           > 48 B3 DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025BD0DA9660, 16 bytes long.
 Data: < &#179;&#218;&#208;[           > 20 B3 DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025BD0DA97F0, 16 bytes long.
 Data: <&#248;&#178;&#218;&#208;[           > F8 B2 DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025BD0DA9610, 16 bytes long.
 Data: <&#208;&#178;&#218;&#208;[           > D0 B2 DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025BD0DA95C0, 16 bytes long.
 Data: <&#168;&#178;&#218;&#208;[           > A8 B2 DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025BD0DA9200, 16 bytes long.
 Data: < &#178;&#218;&#208;[           > 80 B2 DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025BD0DA9480, 16 bytes long.
 Data: <  &#219;&#208;[           > 90 0F DB D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025BD0DB0F90, 40 bytes long.
 Data: < &#148;&#218;&#208;[    &#206;&#192;&#210;[   > 80 94 DA D0 5B 02 00 00 80 CE C0 D2 5B 02 00 00 
{260} normal block at 0x0000025BD0DA9750, 16 bytes long.
 Data: <`&#178;&#218;&#208;[           > 60 B2 DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025BD0DA9570, 16 bytes long.
 Data: <8&#178;&#218;&#208;[           > 38 B2 DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025BD0DA15B0, 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 0x0000025BD0DA8F80, 16 bytes long.
 Data: < &#178;&#218;&#208;[           > 10 B2 DA D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025BD0DAB210, 992 bytes long.
 Data: <  &#218;&#208;[   &#176; &#218;&#208;[   > 80 8F DA D0 5B 02 00 00 B0 15 DA D0 5B 02 00 00 
{92} normal block at 0x0000025BD0DA21B0, 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 0x0000025BD0DA9D40, 16 bytes long.
 Data: <@ &#219;&#208;[           > 40 0E DB D0 5B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000025BD0DB0E40, 40 bytes long.
 Data: <@ &#218;&#208;[   &#176;!&#218;&#208;[   > 40 9D DA D0 5B 02 00 00 B0 21 DA D0 5B 02 00 00 
{69} normal block at 0x0000025BD0DA9520, 16 bytes long.
 Data: < &#234;& &#246;           > 80 EA 26 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025BD0DB7FC0, 16 bytes long.
 Data: <@&#233;& &#246;           > 40 E9 26 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025BD0DB7CF0, 16 bytes long.
 Data: <&#248;W# &#246;           > F8 57 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025BD0DB7CA0, 16 bytes long.
 Data: <&#216;W# &#246;           > D8 57 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025BD0DB87E0, 16 bytes long.
 Data: <P # &#246;           > 50 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025BD0DB8150, 16 bytes long.
 Data: <0 # &#246;           > 30 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025BD0DB8100, 16 bytes long.
 Data: <&#224; # &#246;           > E0 02 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025BD0DB7C50, 16 bytes long.
 Data: <  # &#246;           > 10 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025BD0DB7F20, 16 bytes long.
 Data: <p # &#246;           > 70 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025BD0DB7A20, 16 bytes long.
 Data: < &#192;! &#246;           > 18 C0 21 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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