Task 38621853

Name HIF2A_2_A02_A24_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-5-6-RND0347_0
Workunit 31572695
Created 20 Apr 2026, 11:49:03 UTC
Sent 20 Apr 2026, 11:49:13 UTC
Report deadline 25 Apr 2026, 11:49:13 UTC
Received 21 Apr 2026, 6:12:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623084
Run time 5 hours 39 min 50 sec
CPU time 5 hours 29 min 15 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 530.42 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>
09:31:23 (36288): wrapper (7.9.26016): starting
09:31:23 (36288): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A24_0.pdb
QB_A02_A24_0.xml
QB_A02_A24.inpcrd
QB_A02_A24_input.yaml
QB_A02_A24.pdb
QB_A02_A24.prmtop
QB_A02_A24_sys.xml
run.bat
run.sh
09:31:24 (36288): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:31:24 (36288): 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
15:10:30 (36288): C:/Windows/system32/cmd.exe exited; CPU time 19755.125000
15:10:30 (36288): 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: 300529963 bytes.
Dumping objects ->
{3835580} normal block at 0x000002C686413F70, 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 0x000002C686414590, 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 0x000002C684315CF0, 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 0x000002C684315C10, 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 0x000002C684315AC0, 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 0x000002C6863BAE30, 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 0x000002C6863CF3C0, 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 0x000002C68430DCE0, 8 bytes long.
 Data: <  q &#198;   > 00 00 71 84 C6 02 00 00 
{3834777} normal block at 0x000002C6863CED90, 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 0x000002C68430E370, 8 bytes long.
 Data: < &#221;/ &#198;   > 90 DD 2F 84 C6 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000002C684301AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000002C6843027E0, 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 0x000002C6843168D0, 16 bytes long.
 Data: <&#200;u1 &#198;           > C8 75 31 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002C684316F60, 16 bytes long.
 Data: < u1 &#198;           > A0 75 31 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002C6843103C0, 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 0x000002C684316A10, 16 bytes long.
 Data: <xu1 &#198;           > 78 75 31 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002C684316470, 16 bytes long.
 Data: <Pu1 &#198;           > 50 75 31 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002C684316420, 16 bytes long.
 Data: <(u1 &#198;           > 28 75 31 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002C6843162E0, 16 bytes long.
 Data: < u1 &#198;           > 00 75 31 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002C684315DD0, 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 0x000002C684317230, 16 bytes long.
 Data: <  / &#198;           > E8 F8 2F 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002C68430FE80, 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 0x000002C6843169C0, 16 bytes long.
 Data: <&#192; / &#198;           > C0 F8 2F 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C6843171E0, 16 bytes long.
 Data: <  / &#198;           > 98 F8 2F 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C6843163D0, 16 bytes long.
 Data: <p / &#198;           > 70 F8 2F 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C684316F10, 16 bytes long.
 Data: <H / &#198;           > 48 F8 2F 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C684316740, 16 bytes long.
 Data: <  / &#198;           > 20 F8 2F 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C684316510, 16 bytes long.
 Data: <  / &#198;           > F8 F7 2F 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C684310060, 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 0x000002C684316880, 16 bytes long.
 Data: <&#208; / &#198;           > D0 F7 2F 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C6842FF7D0, 320 bytes long.
 Data: < h1 &#198;   ` 1 &#198;   > 80 68 31 84 C6 02 00 00 60 00 31 84 C6 02 00 00 
{283} normal block at 0x000002C684316BF0, 16 bytes long.
 Data: < t1 &#198;           > E0 74 31 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C684316FB0, 16 bytes long.
 Data: <&#184;t1 &#198;           > B8 74 31 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C684310600, 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 0x000002C684316920, 16 bytes long.
 Data: < t1 &#198;           > 90 74 31 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C68430FE20, 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 0x000002C684317140, 16 bytes long.
 Data: <&#216;s1 &#198;           > D8 73 31 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C684316970, 16 bytes long.
 Data: <&#176;s1 &#198;           > B0 73 31 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C684316560, 16 bytes long.
 Data: < s1 &#198;           > 88 73 31 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C684316EC0, 16 bytes long.
 Data: <`s1 &#198;           > 60 73 31 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C684316330, 16 bytes long.
 Data: <8s1 &#198;           > 38 73 31 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C6843170F0, 16 bytes long.
 Data: < s1 &#198;           > 10 73 31 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C684316BA0, 16 bytes long.
 Data: < Y1 &#198;           > 00 59 31 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C684315900, 40 bytes long.
 Data: < k1 &#198;   0&#174;; &#198;   > A0 6B 31 84 C6 02 00 00 30 AE 3B 86 C6 02 00 00 
{269} normal block at 0x000002C684317050, 16 bytes long.
 Data: < r1 &#198;           > F0 72 31 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C6843167E0, 16 bytes long.
 Data: <&#200;r1 &#198;           > C8 72 31 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C68430FD60, 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 0x000002C684316E70, 16 bytes long.
 Data: < r1 &#198;           > A0 72 31 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C6843172A0, 992 bytes long.
 Data: <pn1 &#198;   ` 0 &#198;   > 70 6E 31 84 C6 02 00 00 60 FD 30 84 C6 02 00 00 
{101} normal block at 0x000002C684310120, 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 0x000002C68430E2D0, 16 bytes long.
 Data: <&#208; / &#198;           > D0 F4 2F 84 C6 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000002C6842FF4D0, 40 bytes long.
 Data: <&#208; 0 &#198;     1 &#198;   > D0 E2 30 84 C6 02 00 00 20 01 31 84 C6 02 00 00 
{76} normal block at 0x000002C68430DC90, 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 0x000002C68430E280, 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 0x000002C68430E460, 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 0x000002C68430DB00, 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 0x000002C68430E050, 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 0x000002C68430DC40, 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 0x000002C68430DD30, 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 0x000002C68430E410, 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 0x000002C68430E6E0, 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 0x000002C68430DA10, 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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