Task 38617074

Name HIF2A_2_A02_A35_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND6899_1
Workunit 31568793
Created 18 Apr 2026, 1:27:33 UTC
Sent 18 Apr 2026, 1:28:07 UTC
Report deadline 23 Apr 2026, 1:28:07 UTC
Received 20 Apr 2026, 11:48:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623084
Run time 5 hours 38 min 58 sec
CPU time 5 hours 23 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,508.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 519.51 MB
Peak swap size 12.46 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:10:03 (13888): wrapper (7.9.26016): starting
22:10:03 (13888): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A35_0.pdb
QB_A02_A35_0.xml
QB_A02_A35.inpcrd
QB_A02_A35_input.yaml
QB_A02_A35.pdb
QB_A02_A35.prmtop
QB_A02_A35_sys.xml
run.bat
run.sh
22:10:04 (13888): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:10:04 (13888): 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
03:48:17 (13888): C:/Windows/system32/cmd.exe exited; CPU time 19396.281250
03:48:17 (13888): called boinc_finish(0)
0 bytes in 0 Free Blocks.
464 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: 300730725 bytes.
Dumping objects ->
{3835580} normal block at 0x00000190C07EB280, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835569} normal block at 0x00000190C07EBD00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835558} normal block at 0x00000190C07C5920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835547} normal block at 0x00000190C07C5B50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x00000190C07C5A70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835505} normal block at 0x00000190C287D5F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x00000190C2890F70, 104 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) : {3835491} normal block at 0x00000190C07BE270, 8 bytes long.
 Data: <  x&#192;    > 00 00 78 C0 90 01 00 00 
{3834777} normal block at 0x00000190C28903C0, 104 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834085} normal block at 0x00000190C07BE220, 8 bytes long.
 Data: <   &#192;    > A0 EA 89 C0 90 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x00000190C07B0B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000190C07B2A20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x00000190C07C6A90, 16 bytes long.
 Data: <&#184;o|&#192;            > B8 6F 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000190C07C6400, 16 bytes long.
 Data: < o|&#192;            > 90 6F 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000190C07C0590, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x00000190C07C6860, 16 bytes long.
 Data: <ho|&#192;            > 68 6F 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000190C07C6540, 16 bytes long.
 Data: <@o|&#192;            > 40 6F 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000190C07C6360, 16 bytes long.
 Data: < o|&#192;            > 18 6F 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000190C07C63B0, 16 bytes long.
 Data: < n|&#192;            > F0 6E 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000190C07C5BC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x00000190C07C68B0, 16 bytes long.
 Data: <  |&#192;            > F8 15 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000190C07C0530, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x00000190C07C6270, 16 bytes long.
 Data: <&#208; |&#192;            > D0 15 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000190C07C6130, 16 bytes long.
 Data: <&#168; |&#192;            > A8 15 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000190C07C5DC0, 16 bytes long.
 Data: <  |&#192;            > 80 15 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000190C07C6040, 16 bytes long.
 Data: <X |&#192;            > 58 15 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000190C07C6A40, 16 bytes long.
 Data: <0 |&#192;            > 30 15 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000190C07C5D70, 16 bytes long.
 Data: <  |&#192;            > 08 15 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000190C07C0170, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x00000190C07C6220, 16 bytes long.
 Data: <  |&#192;            > E0 14 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000190C07C14E0, 320 bytes long.
 Data: < b|&#192;    p |&#192;    > 20 62 7C C0 90 01 00 00 70 01 7C C0 90 01 00 00 
{283} normal block at 0x00000190C07C6810, 16 bytes long.
 Data: <&#208;n|&#192;            > D0 6E 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000190C07C66D0, 16 bytes long.
 Data: <&#168;n|&#192;            > A8 6E 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000190C07C0110, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x00000190C07C60E0, 16 bytes long.
 Data: < n|&#192;            > 80 6E 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000190C07BF9F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x00000190C07C6AE0, 16 bytes long.
 Data: <&#200;m|&#192;            > C8 6D 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000190C07C64F0, 16 bytes long.
 Data: < m|&#192;            > A0 6D 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000190C07C6180, 16 bytes long.
 Data: <xm|&#192;            > 78 6D 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000190C07C69A0, 16 bytes long.
 Data: <Pm|&#192;            > 50 6D 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000190C07C6950, 16 bytes long.
 Data: <(m|&#192;            > 28 6D 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000190C07C6C20, 16 bytes long.
 Data: < m|&#192;            > 00 6D 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000190C07C5EB0, 16 bytes long.
 Data: < Y|&#192;            > 90 59 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000190C07C5990, 40 bytes long.
 Data: <&#176;^|&#192;     &#213; &#194;    > B0 5E 7C C0 90 01 00 00 F0 D5 87 C2 90 01 00 00 
{269} normal block at 0x00000190C07C6590, 16 bytes long.
 Data: < l|&#192;            > E0 6C 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000190C07C5E60, 16 bytes long.
 Data: <&#184;l|&#192;            > B8 6C 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000190C07C0470, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x00000190C07C6090, 16 bytes long.
 Data: < l|&#192;            > 90 6C 7C C0 90 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000190C07C6C90, 992 bytes long.
 Data: < `|&#192;    p |&#192;    > 90 60 7C C0 90 01 00 00 70 04 7C C0 90 01 00 00 
{101} normal block at 0x00000190C07BFB70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x00000190C07BE1D0, 16 bytes long.
 Data: < &#205;z&#192;            > 00 CD 7A C0 90 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x00000190C07ACD00, 40 bytes long.
 Data: <&#208; {&#192;    p {&#192;    > D0 E1 7B C0 90 01 00 00 70 FB 7B C0 90 01 00 00 
{76} normal block at 0x00000190C07BE0E0, 16 bytes long.
 Data: <  v             > 80 EA 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000190C07BDEB0, 16 bytes long.
 Data: <@ v             > 40 E9 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000190C07BDBE0, 16 bytes long.
 Data: < Ws             > F8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000190C07BD690, 16 bytes long.
 Data: <&#216;Ws             > D8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000190C07BD460, 16 bytes long.
 Data: <P s             > 50 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000190C07BE180, 16 bytes long.
 Data: <0 s             > 30 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000190C07BDB90, 16 bytes long.
 Data: <  s             > E0 02 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000190C07BD500, 16 bytes long.
 Data: <  s             > 10 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000190C07BDAF0, 16 bytes long.
 Data: <p s             > 70 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000190C07BDF00, 16 bytes long.
 Data: < &#192;q             > 18 C0 71 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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