Task 38622038

Name HIF2A_2_A20_A19_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-5-6-RND8128_0
Workunit 31572863
Created 20 Apr 2026, 13:08:37 UTC
Sent 20 Apr 2026, 13:08:44 UTC
Report deadline 25 Apr 2026, 13:08:44 UTC
Received 21 Apr 2026, 15:19:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632067
Run time 5 hours 48 min 54 sec
CPU time 5 hours 46 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,335.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 458.54 MB
Peak swap size 7.98 GB
Peak disk usage 4.00 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:30:17 (2920): wrapper (7.9.26016): starting
04:30:17 (2920): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A19_0.pdb
QB_A20_A19_0.xml
QB_A20_A19.inpcrd
QB_A20_A19_input.yaml
QB_A20_A19.pdb
QB_A20_A19.prmtop
QB_A20_A19_sys.xml
run.bat
run.sh
04:30:18 (2920): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:30:18 (2920): 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
10:18:51 (2920): C:/Windows/system32/cmd.exe exited; CPU time 20791.140625
10:18:51 (2920): 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: 441034773 bytes.
Dumping objects ->
{3835436} normal block at 0x0000012F96375A10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835425} normal block at 0x0000012F946467B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835414} normal block at 0x0000012F94646740, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835403} normal block at 0x0000012F946466D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835392} normal block at 0x0000012F94646A50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835361} normal block at 0x0000012F9631C7D0, 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) : {3835348} normal block at 0x0000012F9463E650, 8 bytes long.
 Data: <   &#150;/   > 00 00 1C 96 2F 01 00 00 
{3833963} normal block at 0x0000012F9463F370, 8 bytes long.
 Data: < &#247;2&#150;/   > 90 F7 32 96 2F 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000012F94631D60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000012F94632FD0, 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 0x0000012F946477A0, 16 bytes long.
 Data: <&#200; d&#148;/           > C8 81 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000012F94647BB0, 16 bytes long.
 Data: <&#160; d&#148;/           > A0 81 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000012F94640990, 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 0x0000012F94647B10, 16 bytes long.
 Data: <x d&#148;/           > 78 81 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000012F94647700, 16 bytes long.
 Data: <P d&#148;/           > 50 81 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012F94646EE0, 16 bytes long.
 Data: <( d&#148;/           > 28 81 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000012F94647660, 16 bytes long.
 Data: <  d&#148;/           > 00 81 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012F94646BA0, 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 0x0000012F94647570, 16 bytes long.
 Data: <xmd&#148;/           > 78 6D 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000012F946412F0, 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 0x0000012F946477F0, 16 bytes long.
 Data: <Pmd&#148;/           > 50 6D 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012F94647430, 16 bytes long.
 Data: <(md&#148;/           > 28 6D 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000012F94647CA0, 16 bytes long.
 Data: < md&#148;/           > 00 6D 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000012F94647160, 16 bytes long.
 Data: <&#216;ld&#148;/           > D8 6C 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012F94647AC0, 16 bytes long.
 Data: <&#176;ld&#148;/           > B0 6C 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012F946472A0, 16 bytes long.
 Data: < ld&#148;/           > 88 6C 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012F946414D0, 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 0x0000012F946473E0, 16 bytes long.
 Data: <`ld&#148;/           > 60 6C 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012F94646C60, 320 bytes long.
 Data: <&#224;sd&#148;/   &#208; d&#148;/   > E0 73 64 94 2F 01 00 00 D0 14 64 94 2F 01 00 00 
{277} normal block at 0x0000012F94647CF0, 16 bytes long.
 Data: <&#224; d&#148;/           > E0 80 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000012F94647DE0, 16 bytes long.
 Data: <&#184; d&#148;/           > B8 80 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012F94640810, 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 0x0000012F946472F0, 16 bytes long.
 Data: <  d&#148;/           > 90 80 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000012F94641590, 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 0x0000012F94647A70, 16 bytes long.
 Data: <&#216; d&#148;/           > D8 7F 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000012F94647020, 16 bytes long.
 Data: <&#176; d&#148;/           > B0 7F 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012F94647390, 16 bytes long.
 Data: <  d&#148;/           > 88 7F 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000012F94647520, 16 bytes long.
 Data: <` d&#148;/           > 60 7F 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012F94647B60, 16 bytes long.
 Data: <8 d&#148;/           > 38 7F 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012F94647C50, 16 bytes long.
 Data: <  d&#148;/           > 10 7F 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012F94646F30, 16 bytes long.
 Data: < hd&#148;/           > 20 68 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012F94646820, 40 bytes long.
 Data: <0od&#148;/   &#208;&#199;1&#150;/   > 30 6F 64 94 2F 01 00 00 D0 C7 31 96 2F 01 00 00 
{263} normal block at 0x0000012F94647A20, 16 bytes long.
 Data: <&#240;~d&#148;/           > F0 7E 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012F94647D90, 16 bytes long.
 Data: <&#200;~d&#148;/           > C8 7E 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000012F94640D50, 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 0x0000012F946475C0, 16 bytes long.
 Data: <&#160;~d&#148;/           > A0 7E 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012F94647EA0, 992 bytes long.
 Data: <&#192;ud&#148;/   P d&#148;/   > C0 75 64 94 2F 01 00 00 50 0D 64 94 2F 01 00 00 
{95} normal block at 0x0000012F94640CF0, 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 0x0000012F9463F0F0, 16 bytes long.
 Data: <@#d&#148;/           > 40 23 64 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000012F94642340, 40 bytes long.
 Data: <&#240;&#240;c&#148;/   &#240; d&#148;/   > F0 F0 63 94 2F 01 00 00 F0 0C 64 94 2F 01 00 00 
{72} normal block at 0x0000012F9463E6A0, 16 bytes long.
 Data: < &#234; ?&#247;           > 80 EA 9D 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000012F9463F190, 16 bytes long.
 Data: <@&#233; ?&#247;           > 40 E9 9D 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000012F9463ED30, 16 bytes long.
 Data: <&#248;W&#154;?&#247;           > F8 57 9A 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000012F9463EF10, 16 bytes long.
 Data: <&#216;W&#154;?&#247;           > D8 57 9A 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012F9463E6F0, 16 bytes long.
 Data: <P &#154;?&#247;           > 50 04 9A 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012F9463ECE0, 16 bytes long.
 Data: <0 &#154;?&#247;           > 30 04 9A 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012F9463F140, 16 bytes long.
 Data: <&#224; &#154;?&#247;           > E0 02 9A 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012F9463EC40, 16 bytes long.
 Data: <  &#154;?&#247;           > 10 04 9A 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012F9463F2D0, 16 bytes long.
 Data: <p &#154;?&#247;           > 70 04 9A 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012F9463F230, 16 bytes long.
 Data: < &#192; ?&#247;           > 18 C0 98 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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