Task 38622755

Name HIF2A_2_A39_A14_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-5-6-RND7422_0
Workunit 31573467
Created 20 Apr 2026, 22:53:22 UTC
Sent 20 Apr 2026, 22:53:27 UTC
Report deadline 25 Apr 2026, 22:53:27 UTC
Received 21 Apr 2026, 0:31:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629717
Run time 1 hours 37 min 35 sec
CPU time 1 hours 38 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 28,392.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 505.21 MB
Peak swap size 12.68 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:54:13 (153744): wrapper (7.9.26016): starting
17:54:13 (153744): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A14_0.pdb
QB_A39_A14_0.xml
QB_A39_A14.inpcrd
QB_A39_A14_input.yaml
QB_A39_A14.pdb
QB_A39_A14.prmtop
QB_A39_A14_sys.xml
run.bat
run.sh
17:54:14 (153744): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:54:14 (153744): 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
19:30:31 (153744): C:/Windows/system32/cmd.exe exited; CPU time 5907.187500
19:30:31 (153744): 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: 129023709 bytes.
Dumping objects ->
{3835311} normal block at 0x0000015AF35B4AE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x0000015AF35B4370, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x0000015AF35B4300, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x0000015AF35B4DF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x0000015AF35B4A70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x0000015AF350E5B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000015AF3570300, 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) : {3835222} normal block at 0x0000015AF169E070, 8 bytes long.
 Data: <  &#188;&#241;Z   > 00 00 BC F1 5A 01 00 00 
{3834575} normal block at 0x0000015AF356F800, 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 0x0000015AF169DFD0, 8 bytes long.
 Data: <&#208;&#229;w&#241;Z   > D0 E5 77 F1 5A 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000015AF1691540, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000015AF1692ED0, 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 0x0000015AF16A66D0, 16 bytes long.
 Data: < yj&#241;Z           > 88 79 6A F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015AF16A6860, 16 bytes long.
 Data: <`yj&#241;Z           > 60 79 6A F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015AF16A0760, 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 0x0000015AF16A68B0, 16 bytes long.
 Data: <8yj&#241;Z           > 38 79 6A F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015AF16A7080, 16 bytes long.
 Data: < yj&#241;Z           > 10 79 6A F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015AF16A6630, 16 bytes long.
 Data: <&#232;xj&#241;Z           > E8 78 6A F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015AF16A7030, 16 bytes long.
 Data: <&#192;xj&#241;Z           > C0 78 6A F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015AF16A5020, 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 0x0000015AF16A6A40, 16 bytes long.
 Data: <&#200;7i&#241;Z           > C8 37 69 F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015AF16A1120, 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 0x0000015AF16A6FE0, 16 bytes long.
 Data: <&#160;7i&#241;Z           > A0 37 69 F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015AF16A6DB0, 16 bytes long.
 Data: <x7i&#241;Z           > 78 37 69 F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015AF16A6EA0, 16 bytes long.
 Data: <P7i&#241;Z           > 50 37 69 F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015AF16A67C0, 16 bytes long.
 Data: <(7i&#241;Z           > 28 37 69 F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015AF16A6E00, 16 bytes long.
 Data: < 7i&#241;Z           > 00 37 69 F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015AF16A6E50, 16 bytes long.
 Data: <&#216;6i&#241;Z           > D8 36 69 F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015AF16A0400, 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 0x0000015AF16A6EF0, 16 bytes long.
 Data: <&#176;6i&#241;Z           > B0 36 69 F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015AF16936B0, 320 bytes long.
 Data: <&#240;nj&#241;Z     j&#241;Z   > F0 6E 6A F1 5A 01 00 00 00 04 6A F1 5A 01 00 00 
{276} normal block at 0x0000015AF16A6D10, 16 bytes long.
 Data: <&#160;xj&#241;Z           > A0 78 6A F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015AF16A6950, 16 bytes long.
 Data: <xxj&#241;Z           > 78 78 6A F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015AF16A07C0, 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 0x0000015AF16A6C70, 16 bytes long.
 Data: <Pxj&#241;Z           > 50 78 6A F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015AF16A06A0, 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 0x0000015AF16A70D0, 16 bytes long.
 Data: < wj&#241;Z           > 98 77 6A F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015AF16A6770, 16 bytes long.
 Data: <pwj&#241;Z           > 70 77 6A F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015AF16A6680, 16 bytes long.
 Data: <Hwj&#241;Z           > 48 77 6A F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015AF16A69A0, 16 bytes long.
 Data: < wj&#241;Z           > 20 77 6A F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015AF16A7260, 16 bytes long.
 Data: <&#248;vj&#241;Z           > F8 76 6A F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015AF16A6B80, 16 bytes long.
 Data: <&#208;vj&#241;Z           > D0 76 6A F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015AF16A7170, 16 bytes long.
 Data: < Mj&#241;Z           > 10 4D 6A F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015AF16A4D10, 40 bytes long.
 Data: <pqj&#241;Z   &#176;&#229;P&#243;Z   > 70 71 6A F1 5A 01 00 00 B0 E5 50 F3 5A 01 00 00 
{262} normal block at 0x0000015AF16A6F90, 16 bytes long.
 Data: <&#176;vj&#241;Z           > B0 76 6A F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015AF16A7440, 16 bytes long.
 Data: < vj&#241;Z           > 88 76 6A F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015AF16A0820, 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 0x0000015AF16A65E0, 16 bytes long.
 Data: <`vj&#241;Z           > 60 76 6A F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015AF16A7660, 992 bytes long.
 Data: <&#224;ej&#241;Z     j&#241;Z   > E0 65 6A F1 5A 01 00 00 20 08 6A F1 5A 01 00 00 
{94} normal block at 0x0000015AF16A0A00, 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 0x0000015AF169E840, 16 bytes long.
 Data: <PKj&#241;Z           > 50 4B 6A F1 5A 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000015AF16A4B50, 40 bytes long.
 Data: <@&#232;i&#241;Z     j&#241;Z   > 40 E8 69 F1 5A 01 00 00 00 0A 6A F1 5A 01 00 00 
{71} normal block at 0x0000015AF169E7F0, 16 bytes long.
 Data: < &#234;&#145; &#246;           > 80 EA 91 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000015AF169E2A0, 16 bytes long.
 Data: <@&#233;&#145; &#246;           > 40 E9 91 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000015AF169E750, 16 bytes long.
 Data: <&#248;W&#142; &#246;           > F8 57 8E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015AF169E020, 16 bytes long.
 Data: <&#216;W&#142; &#246;           > D8 57 8E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015AF169E5C0, 16 bytes long.
 Data: <P &#142; &#246;           > 50 04 8E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015AF169EE30, 16 bytes long.
 Data: <0 &#142; &#246;           > 30 04 8E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015AF169E4D0, 16 bytes long.
 Data: <&#224; &#142; &#246;           > E0 02 8E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015AF169E610, 16 bytes long.
 Data: <  &#142; &#246;           > 10 04 8E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015AF169E6B0, 16 bytes long.
 Data: <p &#142; &#246;           > 70 04 8E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015AF169E3E0, 16 bytes long.
 Data: < &#192;&#140; &#246;           > 18 C0 8C 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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