Task 38623183

Name hif2a_A03_A28_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND8318_0
Workunit 31573836
Created 21 Apr 2026, 7:29:46 UTC
Sent 21 Apr 2026, 7:29:50 UTC
Report deadline 26 Apr 2026, 7:29:50 UTC
Received 21 Apr 2026, 9:23:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 1 hours 48 min 25 sec
CPU time 1 hours 46 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 461.83 MB
Peak swap size 6.51 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:34:41 (53500): wrapper (7.9.26016): starting
00:34:41 (53500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A28_0.pdb
QB_A03_A28_0.xml
QB_A03_A28.inpcrd
QB_A03_A28_input.yaml
QB_A03_A28.pdb
QB_A03_A28.prmtop
QB_A03_A28_sys.xml
run.bat
run.sh
00:34:42 (53500): Library/usr/bin/tar.exe exited; CPU time 0.031250
00:34:42 (53500): 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\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 'C:\ProgramData\BOINC\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
02:22:27 (53500): C:/Windows/system32/cmd.exe exited; CPU time 6406.156250
02:22:27 (53500): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 167753227 bytes.
Dumping objects ->
{3835628} normal block at 0x0000018A2D49A8E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835617} normal block at 0x0000018A2B7A6F90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x0000018A2B7A6D60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835595} normal block at 0x0000018A2B7A6F20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835584} normal block at 0x0000018A2B7A7230, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835553} normal block at 0x0000018A2D446D90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x0000018A2D461350, 102 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) : {3835539} normal block at 0x0000018A2B79F370, 8 bytes long.
 Data: <  &#184;+&#138;   > 00 00 B8 2B 8A 01 00 00 
{3834728} normal block at 0x0000018A2D461400, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000018A2B79EBA0, 8 bytes long.
 Data: <&#160;&#254;x+&#138;   > A0 FE 78 2B 8A 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000018A2B792BF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000018A2B7931C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000018A2B7A7DC0, 16 bytes long.
 Data: <&#232;&#135;z+&#138;           > E8 87 7A 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018A2B7A77D0, 16 bytes long.
 Data: <&#192;&#135;z+&#138;           > C0 87 7A 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018A2B7A15B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000018A2B7A7B40, 16 bytes long.
 Data: < &#135;z+&#138;           > 98 87 7A 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018A2B7A8180, 16 bytes long.
 Data: <p&#135;z+&#138;           > 70 87 7A 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018A2B7A76E0, 16 bytes long.
 Data: <H&#135;z+&#138;           > 48 87 7A 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018A2B7A82C0, 16 bytes long.
 Data: < &#135;z+&#138;           > 20 87 7A 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018A2B7A6DD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000018A2B7A7730, 16 bytes long.
 Data: <&#168;&#241;x+&#138;           > A8 F1 78 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018A2B7A1430, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000018A2B7A7640, 16 bytes long.
 Data: < &#241;x+&#138;           > 80 F1 78 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018A2B7A8400, 16 bytes long.
 Data: <X&#241;x+&#138;           > 58 F1 78 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018A2B7A7910, 16 bytes long.
 Data: <0&#241;x+&#138;           > 30 F1 78 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018A2B7A7EB0, 16 bytes long.
 Data: < &#241;x+&#138;           > 08 F1 78 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018A2B7A75A0, 16 bytes long.
 Data: <&#224;&#240;x+&#138;           > E0 F0 78 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018A2B7A8270, 16 bytes long.
 Data: <&#184;&#240;x+&#138;           > B8 F0 78 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018A2B7A12B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000018A2B7A7960, 16 bytes long.
 Data: < &#240;x+&#138;           > 90 F0 78 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018A2B78F090, 320 bytes long.
 Data: <`yz+&#138;   &#176; z+&#138;   > 60 79 7A 2B 8A 01 00 00 B0 12 7A 2B 8A 01 00 00 
{279} normal block at 0x0000018A2B7A7870, 16 bytes long.
 Data: < &#135;z+&#138;           > 00 87 7A 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018A2B7A8360, 16 bytes long.
 Data: <&#216;&#134;z+&#138;           > D8 86 7A 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018A2B7A1730, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000018A2B7A7E60, 16 bytes long.
 Data: <&#176;&#134;z+&#138;           > B0 86 7A 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018A2B7A1490, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000018A2B7A7550, 16 bytes long.
 Data: <&#248;&#133;z+&#138;           > F8 85 7A 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018A2B7A8310, 16 bytes long.
 Data: <&#208;&#133;z+&#138;           > D0 85 7A 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018A2B7A8450, 16 bytes long.
 Data: <&#168;&#133;z+&#138;           > A8 85 7A 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018A2B7A7AA0, 16 bytes long.
 Data: < &#133;z+&#138;           > 80 85 7A 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018A2B7A7A00, 16 bytes long.
 Data: <X&#133;z+&#138;           > 58 85 7A 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018A2B7A81D0, 16 bytes long.
 Data: <0&#133;z+&#138;           > 30 85 7A 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018A2B7A83B0, 16 bytes long.
 Data: <ppz+&#138;           > 70 70 7A 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018A2B7A7070, 40 bytes long.
 Data: <&#176;&#131;z+&#138;    mD-&#138;   > B0 83 7A 2B 8A 01 00 00 90 6D 44 2D 8A 01 00 00 
{265} normal block at 0x0000018A2B7A8130, 16 bytes long.
 Data: < &#133;z+&#138;           > 10 85 7A 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018A2B7A7AF0, 16 bytes long.
 Data: <&#232;&#132;z+&#138;           > E8 84 7A 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018A2B7A1550, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000018A2B7A7C80, 16 bytes long.
 Data: <&#192;&#132;z+&#138;           > C0 84 7A 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018A2B7A84C0, 992 bytes long.
 Data: < |z+&#138;   P z+&#138;   > 80 7C 7A 2B 8A 01 00 00 50 15 7A 2B 8A 01 00 00 
{97} normal block at 0x0000018A2B7A1AF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000018A2B79FAF0, 16 bytes long.
 Data: <`	y+&#138;           > 60 09 79 2B 8A 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000018A2B790960, 40 bytes long.
 Data: <&#240;&#250;y+&#138;   &#240; z+&#138;   > F0 FA 79 2B 8A 01 00 00 F0 1A 7A 2B 8A 01 00 00 
{74} normal block at 0x0000018A2B79F320, 16 bytes long.
 Data: < &#234; w&#246;           > 80 EA 1E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000018A2B79F820, 16 bytes long.
 Data: <@&#233; w&#246;           > 40 E9 1E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000018A2B79F230, 16 bytes long.
 Data: <&#248;W w&#246;           > F8 57 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018A2B79FAA0, 16 bytes long.
 Data: <&#216;W w&#246;           > D8 57 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018A2B79F280, 16 bytes long.
 Data: <P  w&#246;           > 50 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018A2B79F780, 16 bytes long.
 Data: <0  w&#246;           > 30 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018A2B79F1E0, 16 bytes long.
 Data: <&#224;  w&#246;           > E0 02 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018A2B79F190, 16 bytes long.
 Data: <   w&#246;           > 10 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018A2B79F2D0, 16 bytes long.
 Data: <p  w&#246;           > 70 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018A2B79FA50, 16 bytes long.
 Data: < &#192; w&#246;           > 18 C0 19 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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