Task 38621949

Name HIF2A_2_A03_A34_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND5209_0
Workunit 31572783
Created 20 Apr 2026, 12:26:40 UTC
Sent 20 Apr 2026, 12:26:47 UTC
Report deadline 25 Apr 2026, 12:26:47 UTC
Received 20 Apr 2026, 20:07:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630626
Run time 1 hours 51 min 2 sec
CPU time 1 hours 51 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 40,330.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 469.18 MB
Peak swap size 5.05 GB
Peak disk usage 1.46 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:10:28 (35324): wrapper (7.9.26016): starting
14:10:28 (35324): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A34_0.pdb
QB_A03_A34_0.xml
QB_A03_A34.inpcrd
QB_A03_A34_input.yaml
QB_A03_A34.pdb
QB_A03_A34.prmtop
QB_A03_A34_sys.xml
run.bat
run.sh
14:10:29 (35324): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:10:29 (35324): 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
16:07:00 (35324): C:/Windows/system32/cmd.exe exited; CPU time 6662.203125
16:07:00 (35324): 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: 151100693 bytes.
Dumping objects ->
{3835576} normal block at 0x00000268541F54F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x00000268541F5B10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x00000268524A5C50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835543} normal block at 0x00000268524A5940, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x00000268524A5B00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835501} normal block at 0x0000026854165480, 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) : {3835488} normal block at 0x000002685249E5B0, 8 bytes long.
 Data: <   Rh   > 00 00 8F 52 68 02 00 00 
{3833961} normal block at 0x000002685249E1A0, 8 bytes long.
 Data: <&#208;&#219;HRh   > D0 DB 48 52 68 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000026852491750, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026852492660, 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 0x00000268524A7010, 16 bytes long.
 Data: <HtJRh           > 48 74 4A 52 68 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000268524A6390, 16 bytes long.
 Data: < tJRh           > 20 74 4A 52 68 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002685249FBD0, 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 0x00000268524A6F70, 16 bytes long.
 Data: <&#248;sJRh           > F8 73 4A 52 68 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000268524A68E0, 16 bytes long.
 Data: <&#208;sJRh           > D0 73 4A 52 68 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000268524A6F20, 16 bytes long.
 Data: <&#168;sJRh           > A8 73 4A 52 68 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000268524A6700, 16 bytes long.
 Data: < sJRh           > 80 73 4A 52 68 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000268524A5B70, 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 0x00000268524A6660, 16 bytes long.
 Data: <8&#247;HRh           > 38 F7 48 52 68 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000268524A03B0, 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 0x00000268524A6E30, 16 bytes long.
 Data: < &#247;HRh           > 10 F7 48 52 68 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000268524A6DE0, 16 bytes long.
 Data: <&#232;&#246;HRh           > E8 F6 48 52 68 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000268524A67A0, 16 bytes long.
 Data: <&#192;&#246;HRh           > C0 F6 48 52 68 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000268524A6D40, 16 bytes long.
 Data: < &#246;HRh           > 98 F6 48 52 68 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000268524A6610, 16 bytes long.
 Data: <p&#246;HRh           > 70 F6 48 52 68 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000268524A6CF0, 16 bytes long.
 Data: <H&#246;HRh           > 48 F6 48 52 68 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000268524A0170, 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 0x00000268524A6AC0, 16 bytes long.
 Data: < &#246;HRh           > 20 F6 48 52 68 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002685248F620, 320 bytes long.
 Data: <&#192;jJRh   p JRh   > C0 6A 4A 52 68 02 00 00 70 01 4A 52 68 02 00 00 
{276} normal block at 0x00000268524A65C0, 16 bytes long.
 Data: <`sJRh           > 60 73 4A 52 68 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000268524A6C00, 16 bytes long.
 Data: <8sJRh           > 38 73 4A 52 68 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000268524A0290, 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 0x00000268524A6FC0, 16 bytes long.
 Data: < sJRh           > 10 73 4A 52 68 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000268524A0110, 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 0x00000268524A61B0, 16 bytes long.
 Data: <XrJRh           > 58 72 4A 52 68 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000268524A6B60, 16 bytes long.
 Data: <0rJRh           > 30 72 4A 52 68 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000268524A6C50, 16 bytes long.
 Data: < rJRh           > 08 72 4A 52 68 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000268524A6BB0, 16 bytes long.
 Data: <&#224;qJRh           > E0 71 4A 52 68 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000268524A6B10, 16 bytes long.
 Data: <&#184;qJRh           > B8 71 4A 52 68 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000268524A6ED0, 16 bytes long.
 Data: < qJRh           > 90 71 4A 52 68 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000268524A6CA0, 16 bytes long.
 Data: < ZJRh           > 20 5A 4A 52 68 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000268524A5A20, 40 bytes long.
 Data: <&#160;lJRh    T Th   > A0 6C 4A 52 68 02 00 00 80 54 16 54 68 02 00 00 
{262} normal block at 0x00000268524A6E80, 16 bytes long.
 Data: <pqJRh           > 70 71 4A 52 68 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000268524A6980, 16 bytes long.
 Data: <HqJRh           > 48 71 4A 52 68 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000268524A01D0, 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 0x00000268524A6D90, 16 bytes long.
 Data: < qJRh           > 20 71 4A 52 68 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000268524A7120, 992 bytes long.
 Data: < mJRh   &#208; JRh   > 90 6D 4A 52 68 02 00 00 D0 01 4A 52 68 02 00 00 
{94} normal block at 0x000002685249FC30, 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 0x000002685249D9D0, 16 bytes long.
 Data: <&#192;&#233;HRh           > C0 E9 48 52 68 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002685248E9C0, 40 bytes long.
 Data: <&#208;&#217;IRh   0&#252;IRh   > D0 D9 49 52 68 02 00 00 30 FC 49 52 68 02 00 00 
{71} normal block at 0x000002685249E290, 16 bytes long.
 Data: < &#234; u&#246;           > 80 EA 1E 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002685249DE80, 16 bytes long.
 Data: <@&#233; u&#246;           > 40 E9 1E 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002685249E3D0, 16 bytes long.
 Data: <&#248;W u&#246;           > F8 57 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002685249DED0, 16 bytes long.
 Data: <&#216;W u&#246;           > D8 57 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002685249E150, 16 bytes long.
 Data: <P  u&#246;           > 50 04 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002685249E240, 16 bytes long.
 Data: <0  u&#246;           > 30 04 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002685249DE30, 16 bytes long.
 Data: <&#224;  u&#246;           > E0 02 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002685249DBB0, 16 bytes long.
 Data: <   u&#246;           > 10 04 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002685249E1F0, 16 bytes long.
 Data: <p  u&#246;           > 70 04 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002685249D840, 16 bytes long.
 Data: < &#192; u&#246;           > 18 C0 19 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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