Task 38621019

Name hif2a_A32_A17_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND4386_0
Workunit 31572096
Created 19 Apr 2026, 14:48:08 UTC
Sent 19 Apr 2026, 14:48:14 UTC
Report deadline 24 Apr 2026, 14:48:14 UTC
Received 20 Apr 2026, 12:03:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 1 hours 35 min 36 sec
CPU time 1 hours 31 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 491.71 MB
Peak swap size 9.62 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:35:41 (51608): wrapper (7.9.26016): starting
15:35:41 (51608): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A17_0.pdb
QB_A32_A17_0.xml
QB_A32_A17.inpcrd
QB_A32_A17_input.yaml
QB_A32_A17.pdb
QB_A32_A17.prmtop
QB_A32_A17_sys.xml
run.bat
run.sh
15:35:42 (51608): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:35:42 (51608): 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\15\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\15\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
17:10:42 (51608): C:/Windows/system32/cmd.exe exited; CPU time 5469.250000
17:10:42 (51608): 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: 124827173 bytes.
Dumping objects ->
{3835547} normal block at 0x000001D7D3497D10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x000001D7D3497B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x000001D7D3497AE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x000001D7D3497990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000001D7D3497920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x000001D7D52BF770, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x000001D7D5321FD0, 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) : {3835458} normal block at 0x000001D7D348FBF0, 8 bytes long.
 Data: <   &#211;&#215;   > 00 00 98 D3 D7 01 00 00 
{3834685} normal block at 0x000001D7D5321F20, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001D7D3490730, 8 bytes long.
 Data: < &#221;K&#211;&#215;   > 90 DD 4B D3 D7 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001D7D3480720, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D7D3484B40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001D7D34984D0, 16 bytes long.
 Data: <(&#147;I&#211;&#215;           > 28 93 49 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D7D34980C0, 16 bytes long.
 Data: < &#147;I&#211;&#215;           > 00 93 49 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D7D3494320, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001D7D34982A0, 16 bytes long.
 Data: <&#216;&#146;I&#211;&#215;           > D8 92 49 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D7D3498070, 16 bytes long.
 Data: <&#176;&#146;I&#211;&#215;           > B0 92 49 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D7D3497FD0, 16 bytes long.
 Data: < &#146;I&#211;&#215;           > 88 92 49 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D7D3498110, 16 bytes long.
 Data: <`&#146;I&#211;&#215;           > 60 92 49 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D7D3497A00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001D7D3498390, 16 bytes long.
 Data: <HPH&#211;&#215;           > 48 50 48 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D7D34944A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001D7D3498CF0, 16 bytes long.
 Data: < PH&#211;&#215;           > 20 50 48 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D7D3497F80, 16 bytes long.
 Data: <&#248;OH&#211;&#215;           > F8 4F 48 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D7D3498CA0, 16 bytes long.
 Data: <&#208;OH&#211;&#215;           > D0 4F 48 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D7D3497F30, 16 bytes long.
 Data: <&#168;OH&#211;&#215;           > A8 4F 48 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D7D3498700, 16 bytes long.
 Data: < OH&#211;&#215;           > 80 4F 48 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D7D34983E0, 16 bytes long.
 Data: <XOH&#211;&#215;           > 58 4F 48 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D7D3494740, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001D7D3498930, 16 bytes long.
 Data: <0OH&#211;&#215;           > 30 4F 48 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D7D3484F30, 320 bytes long.
 Data: <0&#137;I&#211;&#215;   @GI&#211;&#215;   > 30 89 49 D3 D7 01 00 00 40 47 49 D3 D7 01 00 00 
{277} normal block at 0x000001D7D3498570, 16 bytes long.
 Data: <@&#146;I&#211;&#215;           > 40 92 49 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D7D3497EE0, 16 bytes long.
 Data: < &#146;I&#211;&#215;           > 18 92 49 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D7D34949E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001D7D3498DE0, 16 bytes long.
 Data: <&#240;&#145;I&#211;&#215;           > F0 91 49 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D7D3494260, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001D7D3498250, 16 bytes long.
 Data: <8&#145;I&#211;&#215;           > 38 91 49 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D7D3498020, 16 bytes long.
 Data: < &#145;I&#211;&#215;           > 10 91 49 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D7D3498C00, 16 bytes long.
 Data: <&#232; I&#211;&#215;           > E8 90 49 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D7D34981B0, 16 bytes long.
 Data: <&#192; I&#211;&#215;           > C0 90 49 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D7D3498B60, 16 bytes long.
 Data: <  I&#211;&#215;           > 98 90 49 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D7D3497E90, 16 bytes long.
 Data: <p I&#211;&#215;           > 70 90 49 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D7D3498200, 16 bytes long.
 Data: <&#192;{I&#211;&#215;           > C0 7B 49 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D7D3497BC0, 40 bytes long.
 Data: < &#130;I&#211;&#215;   p&#247;+&#213;&#215;   > 00 82 49 D3 D7 01 00 00 70 F7 2B D5 D7 01 00 00 
{263} normal block at 0x000001D7D3498B10, 16 bytes long.
 Data: <P I&#211;&#215;           > 50 90 49 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D7D3498340, 16 bytes long.
 Data: <( I&#211;&#215;           > 28 90 49 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D7D3494A40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001D7D3498430, 16 bytes long.
 Data: <  I&#211;&#215;           > 00 90 49 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D7D3499000, 992 bytes long.
 Data: <0&#132;I&#211;&#215;   @JI&#211;&#215;   > 30 84 49 D3 D7 01 00 00 40 4A 49 D3 D7 01 00 00 
{95} normal block at 0x000001D7D3494BC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001D7D348FF10, 16 bytes long.
 Data: < &#235;G&#211;&#215;           > 10 EB 47 D3 D7 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001D7D347EB10, 40 bytes long.
 Data: < &#255;H&#211;&#215;   &#192;KI&#211;&#215;   > 10 FF 48 D3 D7 01 00 00 C0 4B 49 D3 D7 01 00 00 
{72} normal block at 0x000001D7D348FCE0, 16 bytes long.
 Data: < &#234;2y&#246;           > 80 EA 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D7D3490460, 16 bytes long.
 Data: <@&#233;2y&#246;           > 40 E9 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D7D348FBA0, 16 bytes long.
 Data: <&#248;W/y&#246;           > F8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D7D348FE20, 16 bytes long.
 Data: <&#216;W/y&#246;           > D8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D7D3490190, 16 bytes long.
 Data: <P /y&#246;           > 50 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D7D34906E0, 16 bytes long.
 Data: <0 /y&#246;           > 30 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D7D348FB50, 16 bytes long.
 Data: <&#224; /y&#246;           > E0 02 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D7D348FD30, 16 bytes long.
 Data: <  /y&#246;           > 10 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D7D348FFB0, 16 bytes long.
 Data: <p /y&#246;           > 70 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D7D3490370, 16 bytes long.
 Data: < &#192;-y&#246;           > 18 C0 2D 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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