Task 38581709

Name HIF2A_A33_A12_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND1329_0
Workunit 31546154
Created 12 Dec 2025, 13:35:50 UTC
Sent 12 Dec 2025, 13:36:05 UTC
Report deadline 17 Dec 2025, 13:36:05 UTC
Received 12 Dec 2025, 16:42:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 558169
Run time 3 hours 2 min 48 sec
CPU time 2 hours 52 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,918.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 478.99 MB
Peak swap size 9.58 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:38:37 (16624): wrapper (7.9.26016): starting
14:38:37 (16624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A12_0.pdb
QB_A33_A12_0.xml
QB_A33_A12_equil.pdb
QB_A33_A12.inpcrd
QB_A33_A12_input.yaml
QB_A33_A12_mdlambda.pdb
QB_A33_A12_min.pdb
QB_A33_A12_npt.pdb
QB_A33_A12.pdb
QB_A33_A12.prmtop
QB_A33_A12_sys.xml
QB_A33_A12_therm.pdb
run.bat
run.sh
14:38:38 (16624): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:38:38 (16624): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
17:40:10 (16624): C:/Windows/system32/cmd.exe exited; CPU time 10330.859375
17:40:10 (16624): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 156586287 bytes.
Dumping objects ->
{3835487} normal block at 0x0000012011EF96E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x0000012011EF8950, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835465} normal block at 0x0000012011EF93D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835454} normal block at 0x0000012011EF94B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835443} normal block at 0x0000012011EF8E20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835412} normal block at 0x0000012013C36860, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835401} normal block at 0x0000012011F2E680, 141 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) : {3835398} normal block at 0x0000012011ECD6C0, 8 bytes long.
 Data: <  R     > 00 00 52 12 20 01 00 00 
{3834667} normal block at 0x0000012011F2E0D0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x0000012011ECDD00, 8 bytes long.
 Data: <&#176;&#228;&#180;     > B0 E4 B4 13 20 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000012011EC1610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000012011EC29E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000012011ED5810, 16 bytes long.
 Data: < g&#237;             > 88 67 ED 11 20 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000012011ED5900, 16 bytes long.
 Data: <`g&#237;             > 60 67 ED 11 20 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000012011ECF4C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000012011ED5590, 16 bytes long.
 Data: <8g&#237;             > 38 67 ED 11 20 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000012011ED5540, 16 bytes long.
 Data: < g&#237;             > 10 67 ED 11 20 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000012011ED57C0, 16 bytes long.
 Data: <&#232;f&#237;             > E8 66 ED 11 20 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000012011ED59A0, 16 bytes long.
 Data: <&#192;f&#237;             > C0 66 ED 11 20 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000012011ED3770, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000012011ED54A0, 16 bytes long.
 Data: <x&#248;&#235;             > 78 F8 EB 11 20 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012011ECF700, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000012011ED6170, 16 bytes long.
 Data: <P&#248;&#235;             > 50 F8 EB 11 20 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012011ED6120, 16 bytes long.
 Data: <(&#248;&#235;             > 28 F8 EB 11 20 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000012011ED56D0, 16 bytes long.
 Data: < &#248;&#235;             > 00 F8 EB 11 20 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012011ED5B80, 16 bytes long.
 Data: <&#216;&#247;&#235;             > D8 F7 EB 11 20 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000012011ED5770, 16 bytes long.
 Data: <&#176;&#247;&#235;             > B0 F7 EB 11 20 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012011ED5C70, 16 bytes long.
 Data: < &#247;&#235;             > 88 F7 EB 11 20 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000012011ECF460, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000012011ED6080, 16 bytes long.
 Data: <`&#247;&#235;             > 60 F7 EB 11 20 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012011EBF760, 320 bytes long.
 Data: < `&#237;     `&#244;&#236;     > 80 60 ED 11 20 01 00 00 60 F4 EC 11 20 01 00 00 
{281} normal block at 0x0000012011ED5F40, 16 bytes long.
 Data: <&#160;f&#237;             > A0 66 ED 11 20 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012011ED5680, 16 bytes long.
 Data: <xf&#237;             > 78 66 ED 11 20 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012011ECF9A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000012011ED63A0, 16 bytes long.
 Data: <Pf&#237;             > 50 66 ED 11 20 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012011ED0060, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000012011ED5AE0, 16 bytes long.
 Data: < e&#237;             > 98 65 ED 11 20 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012011ED5A90, 16 bytes long.
 Data: <pe&#237;             > 70 65 ED 11 20 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000012011ED5EF0, 16 bytes long.
 Data: <He&#237;             > 48 65 ED 11 20 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000012011ED58B0, 16 bytes long.
 Data: < e&#237;             > 20 65 ED 11 20 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012011ED5D10, 16 bytes long.
 Data: <&#248;d&#237;             > F8 64 ED 11 20 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000012011ED6350, 16 bytes long.
 Data: <&#208;d&#237;             > D0 64 ED 11 20 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000012011ED59F0, 16 bytes long.
 Data: <09&#237;             > 30 39 ED 11 20 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012011ED3930, 40 bytes long.
 Data: <&#240;Y&#237;     `h&#195;     > F0 59 ED 11 20 01 00 00 60 68 C3 13 20 01 00 00 
{267} normal block at 0x0000012011ED5EA0, 16 bytes long.
 Data: <&#176;d&#237;             > B0 64 ED 11 20 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012011ED55E0, 16 bytes long.
 Data: < d&#237;             > 88 64 ED 11 20 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012011ED0000, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000012011ED5E50, 16 bytes long.
 Data: <`d&#237;             > 60 64 ED 11 20 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000012011ED6460, 992 bytes long.
 Data: <P^&#237;       &#237;     > 50 5E ED 11 20 01 00 00 00 00 ED 11 20 01 00 00 
{99} normal block at 0x0000012011ED00C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x0000012011ECD1C0, 16 bytes long.
 Data: <`;&#237;             > 60 3B ED 11 20 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000012011ED3B60, 40 bytes long.
 Data: <&#192;&#209;&#236;     &#192; &#237;     > C0 D1 EC 11 20 01 00 00 C0 00 ED 11 20 01 00 00 
{76} normal block at 0x0000012011ECD0D0, 16 bytes long.
 Data: < &#234;W &#247;           > 80 EA 57 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000012011ECD120, 16 bytes long.
 Data: <@&#233;W &#247;           > 40 E9 57 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000012011ECCFE0, 16 bytes long.
 Data: <&#248;WT &#247;           > F8 57 54 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000012011ECCF90, 16 bytes long.
 Data: <&#216;WT &#247;           > D8 57 54 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000012011ECDB70, 16 bytes long.
 Data: <P T &#247;           > 50 04 54 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000012011ECD300, 16 bytes long.
 Data: <0 T &#247;           > 30 04 54 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000012011ECD490, 16 bytes long.
 Data: <&#224; T &#247;           > E0 02 54 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000012011ECD080, 16 bytes long.
 Data: <  T &#247;           > 10 04 54 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012011ECD170, 16 bytes long.
 Data: <p T &#247;           > 70 04 54 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012011ECD3F0, 16 bytes long.
 Data: < &#192;R &#247;           > 18 C0 52 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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