Task 38621584

Name HIF2A_2_A29_A37_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND3591_0
Workunit 31572448
Created 20 Apr 2026, 10:23:45 UTC
Sent 20 Apr 2026, 10:23:54 UTC
Report deadline 25 Apr 2026, 10:23:54 UTC
Received 20 Apr 2026, 13:10:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 611060
Run time 1 hours 39 min 56 sec
CPU time 1 hours 32 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,583.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 514.10 MB
Peak swap size 12.83 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:30:36 (134436): wrapper (7.9.26016): starting
04:30:36 (134436): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A37_0.pdb
QB_A29_A37_0.xml
QB_A29_A37.inpcrd
QB_A29_A37_input.yaml
QB_A29_A37.pdb
QB_A29_A37.prmtop
QB_A29_A37_sys.xml
run.bat
run.sh
04:30:37 (134436): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:30:37 (134436): 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
06:09:48 (134436): C:/Windows/system32/cmd.exe exited; CPU time 5549.875000
06:09:48 (134436): 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: 122232643 bytes.
Dumping objects ->
{3835510} normal block at 0x000001AF141203A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x000001AF141201E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835488} normal block at 0x000001AF14120250, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835477} normal block at 0x000001AF14120100, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x000001AF14120800, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835435} normal block at 0x000001AF15F39730, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x000001AF15F507C0, 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) : {3835421} normal block at 0x000001AF1411D790, 8 bytes long.
 Data: <  b &#175;   > 00 00 62 14 AF 01 00 00 
{3834680} normal block at 0x000001AF15F4FC10, 102 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 0x000001AF1411CF20, 8 bytes long.
 Data: < &#235;  &#175;   > 80 EB 1F 14 AF 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001AF141116B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001AF1410F260, 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 0x000001AF14126F90, 16 bytes long.
 Data: <&#216;   &#175;           > D8 81 12 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AF141275D0, 16 bytes long.
 Data: <&#176;   &#175;           > B0 81 12 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AF14121830, 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 0x000001AF14127580, 16 bytes long.
 Data: <    &#175;           > 88 81 12 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AF14127940, 16 bytes long.
 Data: <`   &#175;           > 60 81 12 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AF14127CB0, 16 bytes long.
 Data: <8   &#175;           > 38 81 12 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AF141276C0, 16 bytes long.
 Data: <    &#175;           > 10 81 12 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AF14120560, 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 0x000001AF14127620, 16 bytes long.
 Data: < '  &#175;           > 88 27 11 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AF14121470, 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 0x000001AF14127990, 16 bytes long.
 Data: <`'  &#175;           > 60 27 11 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AF14127350, 16 bytes long.
 Data: <8'  &#175;           > 38 27 11 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AF14127C60, 16 bytes long.
 Data: < '  &#175;           > 10 27 11 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AF14127030, 16 bytes long.
 Data: <&#232;&  &#175;           > E8 26 11 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AF14126F40, 16 bytes long.
 Data: <&#192;&  &#175;           > C0 26 11 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AF141278F0, 16 bytes long.
 Data: < &  &#175;           > 98 26 11 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AF14120FF0, 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 0x000001AF14127210, 16 bytes long.
 Data: <p&  &#175;           > 70 26 11 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AF14112670, 320 bytes long.
 Data: < r  &#175;   &#240;   &#175;   > 10 72 12 14 AF 01 00 00 F0 0F 12 14 AF 01 00 00 
{276} normal block at 0x000001AF141273F0, 16 bytes long.
 Data: <&#240;   &#175;           > F0 80 12 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AF14127C10, 16 bytes long.
 Data: <&#200;   &#175;           > C8 80 12 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AF14121530, 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 0x000001AF14127760, 16 bytes long.
 Data: <&#160;   &#175;           > A0 80 12 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AF14121050, 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 0x000001AF14127BC0, 16 bytes long.
 Data: <&#232;   &#175;           > E8 7F 12 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AF141271C0, 16 bytes long.
 Data: <&#192;   &#175;           > C0 7F 12 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AF14127B70, 16 bytes long.
 Data: <    &#175;           > 98 7F 12 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AF14127A30, 16 bytes long.
 Data: <p   &#175;           > 70 7F 12 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AF14127AD0, 16 bytes long.
 Data: <H   &#175;           > 48 7F 12 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AF14127A80, 16 bytes long.
 Data: <    &#175;           > 20 7F 12 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AF14127300, 16 bytes long.
 Data: <@   &#175;           > 40 06 12 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AF14120640, 40 bytes long.
 Data: < s  &#175;   0&#151;&#243; &#175;   > 00 73 12 14 AF 01 00 00 30 97 F3 15 AF 01 00 00 
{262} normal block at 0x000001AF14127850, 16 bytes long.
 Data: <    &#175;           > 00 7F 12 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AF14126FE0, 16 bytes long.
 Data: <&#216;~  &#175;           > D8 7E 12 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AF141212F0, 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 0x000001AF141278A0, 16 bytes long.
 Data: <&#176;~  &#175;           > B0 7E 12 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AF14127EB0, 992 bytes long.
 Data: <&#160;x  &#175;   &#240;   &#175;   > A0 78 12 14 AF 01 00 00 F0 12 12 14 AF 01 00 00 
{94} normal block at 0x000001AF141217D0, 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 0x000001AF1411DCE0, 16 bytes long.
 Data: <&#240;&#211;  &#175;           > F0 D3 10 14 AF 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001AF1410D3F0, 40 bytes long.
 Data: <&#224;&#220;  &#175;   &#208;   &#175;   > E0 DC 11 14 AF 01 00 00 D0 17 12 14 AF 01 00 00 
{71} normal block at 0x000001AF1411DB00, 16 bytes long.
 Data: < &#234;&#212;(&#246;           > 80 EA D4 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001AF1411D6A0, 16 bytes long.
 Data: <@&#233;&#212;(&#246;           > 40 E9 D4 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AF1411D6F0, 16 bytes long.
 Data: <&#248;W&#209;(&#246;           > F8 57 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AF1411D4C0, 16 bytes long.
 Data: <&#216;W&#209;(&#246;           > D8 57 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AF1411D1F0, 16 bytes long.
 Data: <P &#209;(&#246;           > 50 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AF1411D740, 16 bytes long.
 Data: <0 &#209;(&#246;           > 30 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AF1411DD30, 16 bytes long.
 Data: <&#224; &#209;(&#246;           > E0 02 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AF1411DAB0, 16 bytes long.
 Data: <  &#209;(&#246;           > 10 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AF1411D650, 16 bytes long.
 Data: <p &#209;(&#246;           > 70 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AF1411D150, 16 bytes long.
 Data: < &#192;&#207;(&#246;           > 18 C0 CF 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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