Task 38619766

Name HIF2A_2_A28_A22_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-5-6-RND2545_0
Workunit 31571084
Created 19 Apr 2026, 1:30:36 UTC
Sent 19 Apr 2026, 1:30:48 UTC
Report deadline 24 Apr 2026, 1:30:48 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 39 min 3 sec
CPU time 5 hours 23 min 29 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 522.07 MB
Peak swap size 12.47 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:27:56 (52752): wrapper (7.9.26016): starting
09:27:56 (52752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A22_0.pdb
QB_A28_A22_0.xml
QB_A28_A22.inpcrd
QB_A28_A22_input.yaml
QB_A28_A22.pdb
QB_A28_A22.prmtop
QB_A28_A22_sys.xml
run.bat
run.sh
09:27:58 (52752): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:27:58 (52752): 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
15:06:27 (52752): C:/Windows/system32/cmd.exe exited; CPU time 19409.578125
15:06:27 (52752): 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: 301851087 bytes.
Dumping objects ->
{3835580} normal block at 0x00000251A9A63FE0, 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 0x00000251A9A64130, 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 0x00000251A7945970, 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 0x00000251A7945CF0, 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 0x00000251A7945C80, 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 0x00000251A9A0BEB0, 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 0x00000251A9A1F260, 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 0x00000251A793DAB0, 8 bytes long.
 Data: <   &#167;Q   > 00 00 90 A7 51 02 00 00 
{3834777} normal block at 0x00000251A9A1E810, 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 0x00000251A793E780, 8 bytes long.
 Data: < &#221; &#167;Q   > 90 DD 92 A7 51 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x00000251A7931960, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000251A7932240, 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 0x00000251A7947000, 16 bytes long.
 Data: <&#200;u &#167;Q           > C8 75 94 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000251A7946880, 16 bytes long.
 Data: < u &#167;Q           > A0 75 94 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000251A7940180, 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 0x00000251A7946740, 16 bytes long.
 Data: <xu &#167;Q           > 78 75 94 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000251A7946F60, 16 bytes long.
 Data: <Pu &#167;Q           > 50 75 94 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000251A79462E0, 16 bytes long.
 Data: <(u &#167;Q           > 28 75 94 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000251A7946BA0, 16 bytes long.
 Data: < u &#167;Q           > 00 75 94 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000251A7945DD0, 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 0x00000251A7946F10, 16 bytes long.
 Data: <   &#167;Q           > E8 F8 92 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000251A7940420, 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 0x00000251A7946EC0, 16 bytes long.
 Data: <&#192;  &#167;Q           > C0 F8 92 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000251A7946D80, 16 bytes long.
 Data: <   &#167;Q           > 98 F8 92 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000251A7946B50, 16 bytes long.
 Data: <p  &#167;Q           > 70 F8 92 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000251A7947230, 16 bytes long.
 Data: <H  &#167;Q           > 48 F8 92 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000251A7946330, 16 bytes long.
 Data: <   &#167;Q           > 20 F8 92 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000251A7946650, 16 bytes long.
 Data: <   &#167;Q           > F8 F7 92 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000251A7940A20, 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 0x00000251A79471E0, 16 bytes long.
 Data: <&#208;  &#167;Q           > D0 F7 92 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000251A792F7D0, 320 bytes long.
 Data: < q &#167;Q      &#167;Q   > E0 71 94 A7 51 02 00 00 20 0A 94 A7 51 02 00 00 
{283} normal block at 0x00000251A7946600, 16 bytes long.
 Data: < t &#167;Q           > E0 74 94 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000251A7946B00, 16 bytes long.
 Data: <&#184;t &#167;Q           > B8 74 94 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000251A793FD00, 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 0x00000251A79470A0, 16 bytes long.
 Data: < t &#167;Q           > 90 74 94 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000251A7940960, 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 0x00000251A7946AB0, 16 bytes long.
 Data: <&#216;s &#167;Q           > D8 73 94 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000251A7946A10, 16 bytes long.
 Data: <&#176;s &#167;Q           > B0 73 94 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000251A7946E70, 16 bytes long.
 Data: < s &#167;Q           > 88 73 94 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000251A7946970, 16 bytes long.
 Data: <`s &#167;Q           > 60 73 94 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000251A79465B0, 16 bytes long.
 Data: <8s &#167;Q           > 38 73 94 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000251A79464C0, 16 bytes long.
 Data: < s &#167;Q           > 10 73 94 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000251A7947190, 16 bytes long.
 Data: < Y &#167;Q           > E0 59 94 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000251A79459E0, 40 bytes long.
 Data: < q &#167;Q   &#176;&#190; &#169;Q   > 90 71 94 A7 51 02 00 00 B0 BE A0 A9 51 02 00 00 
{269} normal block at 0x00000251A7946470, 16 bytes long.
 Data: < r &#167;Q           > F0 72 94 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000251A7946D30, 16 bytes long.
 Data: <&#200;r &#167;Q           > C8 72 94 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000251A7940060, 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 0x00000251A7946560, 16 bytes long.
 Data: < r &#167;Q           > A0 72 94 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000251A79472A0, 992 bytes long.
 Data: <`e &#167;Q   `  &#167;Q   > 60 65 94 A7 51 02 00 00 60 00 94 A7 51 02 00 00 
{101} normal block at 0x00000251A79402A0, 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 0x00000251A793DEC0, 16 bytes long.
 Data: <&#208;  &#167;Q           > D0 F4 92 A7 51 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x00000251A792F4D0, 40 bytes long.
 Data: <&#192;&#222; &#167;Q      &#167;Q   > C0 DE 93 A7 51 02 00 00 A0 02 94 A7 51 02 00 00 
{76} normal block at 0x00000251A793DD30, 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 0x00000251A793DC40, 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 0x00000251A793DA60, 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 0x00000251A793E8C0, 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 0x00000251A793E140, 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 0x00000251A793DBF0, 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 0x00000251A793E4B0, 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 0x00000251A793DD80, 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 0x00000251A793DCE0, 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 0x00000251A793DBA0, 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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