Task 38624442

Name hif2a_2_A02_A36_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND0335_0
Workunit 31574823
Created 22 Apr 2026, 23:58:25 UTC
Sent 22 Apr 2026, 23:58:28 UTC
Report deadline 27 Apr 2026, 23:58:28 UTC
Received 23 Apr 2026, 2:40:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615534
Run time 2 hours 41 min 20 sec
CPU time 2 hours 35 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,067.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 458.22 MB
Peak swap size 3.42 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:59:48 (13800): wrapper (7.9.26016): starting
01:59:48 (13800): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A36_0.pdb
QB_A02_A36_0.xml
QB_A02_A36.inpcrd
QB_A02_A36_input.yaml
QB_A02_A36.pdb
QB_A02_A36.prmtop
QB_A02_A36_sys.xml
run.bat
run.sh
01:59:49 (13800): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:59:49 (13800): 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
04:39:58 (13800): C:/Windows/system32/cmd.exe exited; CPU time 9302.953125
04:39:58 (13800): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 113877393 bytes.
Dumping objects ->
{3835309} normal block at 0x000001C44A7AAF40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000001C44A7AB250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000001C44A784C00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x000001C44A7849D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001C44A7846C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x000001C44C2C3780, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000001C44A7EA2D0, 141 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) : {3835220} normal block at 0x000001C44A77D850, 8 bytes long.
 Data: <  tJ&#196;   > 00 00 74 4A C4 01 00 00 
{3834573} normal block at 0x000001C44A7E9500, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001C44A77D530, 8 bytes long.
 Data: < &#213;vJ&#196;   > 90 D5 76 4A C4 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001C44A7714E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C44A76FE40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001C44A785450, 16 bytes long.
 Data: <hdxJ&#196;           > 68 64 78 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C44A785770, 16 bytes long.
 Data: <@dxJ&#196;           > 40 64 78 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C44A780930, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001C44A785590, 16 bytes long.
 Data: < dxJ&#196;           > 18 64 78 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C44A785C70, 16 bytes long.
 Data: <&#240;cxJ&#196;           > F0 63 78 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C44A7854A0, 16 bytes long.
 Data: <&#200;cxJ&#196;           > C8 63 78 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C44A785E00, 16 bytes long.
 Data: <&#160;cxJ&#196;           > A0 63 78 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C44A784730, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001C44A785400, 16 bytes long.
 Data: <&#168; wJ&#196;           > A8 0B 77 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C44A780870, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001C44A785720, 16 bytes long.
 Data: <  wJ&#196;           > 80 0B 77 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C44A7856D0, 16 bytes long.
 Data: <X wJ&#196;           > 58 0B 77 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C44A785220, 16 bytes long.
 Data: <0 wJ&#196;           > 30 0B 77 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C44A785F90, 16 bytes long.
 Data: <  wJ&#196;           > 08 0B 77 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C44A785950, 16 bytes long.
 Data: <&#224; wJ&#196;           > E0 0A 77 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C44A7853B0, 16 bytes long.
 Data: <&#184; wJ&#196;           > B8 0A 77 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C44A7809F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001C44A785180, 16 bytes long.
 Data: <  wJ&#196;           > 90 0A 77 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C44A770A90, 320 bytes long.
 Data: < QxJ&#196;   &#240;	xJ&#196;   > 80 51 78 4A C4 01 00 00 F0 09 78 4A C4 01 00 00 
{273} normal block at 0x000001C44A785540, 16 bytes long.
 Data: < cxJ&#196;           > 80 63 78 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C44A7851D0, 16 bytes long.
 Data: <XcxJ&#196;           > 58 63 78 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C44A780330, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001C44A7860D0, 16 bytes long.
 Data: <0cxJ&#196;           > 30 63 78 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C44A780570, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001C44A785F40, 16 bytes long.
 Data: <xbxJ&#196;           > 78 62 78 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C44A785C20, 16 bytes long.
 Data: <PbxJ&#196;           > 50 62 78 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C44A786080, 16 bytes long.
 Data: <(bxJ&#196;           > 28 62 78 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C44A785680, 16 bytes long.
 Data: < bxJ&#196;           > 00 62 78 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C44A785310, 16 bytes long.
 Data: <&#216;axJ&#196;           > D8 61 78 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C44A786030, 16 bytes long.
 Data: <&#176;axJ&#196;           > B0 61 78 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C44A785E50, 16 bytes long.
 Data: <&#176;JxJ&#196;           > B0 4A 78 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C44A784AB0, 40 bytes long.
 Data: <P^xJ&#196;    7,L&#196;   > 50 5E 78 4A C4 01 00 00 80 37 2C 4C C4 01 00 00 
{259} normal block at 0x000001C44A785FE0, 16 bytes long.
 Data: < axJ&#196;           > 90 61 78 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C44A785630, 16 bytes long.
 Data: <haxJ&#196;           > 68 61 78 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C44A7808D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001C44A785270, 16 bytes long.
 Data: <@axJ&#196;           > 40 61 78 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C44A786140, 992 bytes long.
 Data: <pRxJ&#196;   &#208; xJ&#196;   > 70 52 78 4A C4 01 00 00 D0 08 78 4A C4 01 00 00 
{91} normal block at 0x000001C44A780FF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001C44A77D670, 16 bytes long.
 Data: <`&#209;vJ&#196;           > 60 D1 76 4A C4 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001C44A76D160, 40 bytes long.
 Data: <p&#214;wJ&#196;   &#240; xJ&#196;   > 70 D6 77 4A C4 01 00 00 F0 0F 78 4A C4 01 00 00 
{68} normal block at 0x000001C44A77D210, 16 bytes long.
 Data: < &#234;~5&#247;           > 80 EA 7E 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C44A77D440, 16 bytes long.
 Data: <@&#233;~5&#247;           > 40 E9 7E 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C44A77CFE0, 16 bytes long.
 Data: <&#248;W{5&#247;           > F8 57 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C44A77D4E0, 16 bytes long.
 Data: <&#216;W{5&#247;           > D8 57 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C44A77D8A0, 16 bytes long.
 Data: <P {5&#247;           > 50 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C44A77CF90, 16 bytes long.
 Data: <0 {5&#247;           > 30 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C44A77D350, 16 bytes long.
 Data: <&#224; {5&#247;           > E0 02 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C44A77CC20, 16 bytes long.
 Data: <  {5&#247;           > 10 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C44A77D120, 16 bytes long.
 Data: <p {5&#247;           > 70 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C44A77D1C0, 16 bytes long.
 Data: < &#192;y5&#247;           > 18 C0 79 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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