Task 38581858

Name HIF2A_A13_A11_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND9982_0
Workunit 31546262
Created 12 Dec 2025, 16:29:31 UTC
Sent 12 Dec 2025, 16:29:38 UTC
Report deadline 17 Dec 2025, 16:29:38 UTC
Received 13 Dec 2025, 5:53:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618813
Run time 4 hours 11 min 20 sec
CPU time 4 hours 11 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 86,024.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 489.55 MB
Peak swap size 12.80 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:48:57 (83096): wrapper (7.9.26016): starting
20:48:57 (83096): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A11_0.pdb
QB_A13_A11_0.xml
QB_A13_A11_equil.pdb
QB_A13_A11.inpcrd
QB_A13_A11_input.yaml
QB_A13_A11_mdlambda.pdb
QB_A13_A11_min.pdb
QB_A13_A11_npt.pdb
QB_A13_A11.pdb
QB_A13_A11.prmtop
QB_A13_A11_sys.xml
QB_A13_A11_therm.pdb
run.bat
run.sh
20:48:59 (83096): Library/usr/bin/tar.exe exited; CPU time 0.062500
20:48:59 (83096): 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
00:52:53 (83096): C:/Windows/system32/cmd.exe exited; CPU time 15080.000000
00:52:53 (83096): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 533557843 bytes.
Dumping objects ->
{3835426} normal block at 0x0000026F612D1100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835415} normal block at 0x0000026F612D1250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835404} normal block at 0x0000026F612D13A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835393} normal block at 0x0000026F612D0CA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x0000026F612D0FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835351} normal block at 0x0000026F5F78F5C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835340} normal block at 0x0000026F5F7C4F10, 140 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) : {3835337} normal block at 0x0000026F5F75D430, 8 bytes long.
 Data: <   ao   > 00 00 0C 61 6F 02 00 00 
{3834683} normal block at 0x0000026F5F7C5730, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834035} normal block at 0x0000026F5F75D660, 8 bytes long.
 Data: <  u_o   > 80 0A 75 5F 6F 02 00 00 
..\zip\boinc_zip.cpp(122) : {349} normal block at 0x0000026F5F754390, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{334} normal block at 0x0000026F5F751C90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{333} normal block at 0x0000026F5F76BDC0, 16 bytes long.
 Data: <&#232;&#194;v_o           > E8 C2 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{332} normal block at 0x0000026F5F76BD70, 16 bytes long.
 Data: <&#192;&#194;v_o           > C0 C2 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{331} normal block at 0x0000026F5F769140, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{330} normal block at 0x0000026F5F76BC30, 16 bytes long.
 Data: < &#194;v_o           > 98 C2 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{329} normal block at 0x0000026F5F76BB40, 16 bytes long.
 Data: <p&#194;v_o           > 70 C2 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{328} normal block at 0x0000026F5F76B190, 16 bytes long.
 Data: <H&#194;v_o           > 48 C2 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{327} normal block at 0x0000026F5F76B730, 16 bytes long.
 Data: < &#194;v_o           > 20 C2 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{326} normal block at 0x0000026F5F764220, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{325} normal block at 0x0000026F5F76B6E0, 16 bytes long.
 Data: <H&#133;v_o           > 48 85 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{324} normal block at 0x0000026F5F769440, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{323} normal block at 0x0000026F5F76B690, 16 bytes long.
 Data: < &#133;v_o           > 20 85 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{321} normal block at 0x0000026F5F76BD20, 16 bytes long.
 Data: <&#248;&#132;v_o           > F8 84 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{320} normal block at 0x0000026F5F76B640, 16 bytes long.
 Data: <&#208;&#132;v_o           > D0 84 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{319} normal block at 0x0000026F5F76BAA0, 16 bytes long.
 Data: <&#168;&#132;v_o           > A8 84 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{318} normal block at 0x0000026F5F76B550, 16 bytes long.
 Data: < &#132;v_o           > 80 84 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{317} normal block at 0x0000026F5F76BC80, 16 bytes long.
 Data: <X&#132;v_o           > 58 84 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{316} normal block at 0x0000026F5F768D20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{315} normal block at 0x0000026F5F76B500, 16 bytes long.
 Data: <0&#132;v_o           > 30 84 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x0000026F5F768430, 320 bytes long.
 Data: < &#181;v_o     v_o   > 00 B5 76 5F 6F 02 00 00 20 8D 76 5F 6F 02 00 00 
{313} normal block at 0x0000026F5F76B960, 16 bytes long.
 Data: < &#194;v_o           > 00 C2 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x0000026F5F76B460, 16 bytes long.
 Data: <&#216;&#193;v_o           > D8 C1 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000026F5F7689C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{310} normal block at 0x0000026F5F76BBE0, 16 bytes long.
 Data: <&#176;&#193;v_o           > B0 C1 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000026F5F768F60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{308} normal block at 0x0000026F5F76B5A0, 16 bytes long.
 Data: <&#248;&#192;v_o           > F8 C0 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000026F5F76B410, 16 bytes long.
 Data: <&#208;&#192;v_o           > D0 C0 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000026F5F76B0F0, 16 bytes long.
 Data: <&#168;&#192;v_o           > A8 C0 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000026F5F76B5F0, 16 bytes long.
 Data: < &#192;v_o           > 80 C0 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000026F5F76B910, 16 bytes long.
 Data: <X&#192;v_o           > 58 C0 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000026F5F76BB90, 16 bytes long.
 Data: <0&#192;v_o           > 30 C0 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000026F5F76B8C0, 16 bytes long.
 Data: <&#176;Av_o           > B0 41 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000026F5F7641B0, 40 bytes long.
 Data: <&#192;&#184;v_o   &#192;&#245;x_o   > C0 B8 76 5F 6F 02 00 00 C0 F5 78 5F 6F 02 00 00 
{299} normal block at 0x0000026F5F76B230, 16 bytes long.
 Data: < &#192;v_o           > 10 C0 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026F5F76B870, 16 bytes long.
 Data: <&#232;&#191;v_o           > E8 BF 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026F5F7692C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{296} normal block at 0x0000026F5F76B3C0, 16 bytes long.
 Data: <&#192;&#191;v_o           > C0 BF 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026F5F76BFC0, 992 bytes long.
 Data: <&#192;&#179;v_o   &#192;&#146;v_o   > C0 B3 76 5F 6F 02 00 00 C0 92 76 5F 6F 02 00 00 
{131} normal block at 0x0000026F5F769080, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{130} normal block at 0x0000026F5F75D4D0, 16 bytes long.
 Data: <@Av_o           > 40 41 76 5F 6F 02 00 00 00 00 00 00 00 00 00 00 
{129} normal block at 0x0000026F5F764140, 40 bytes long.
 Data: <&#208;&#212;u_o     v_o   > D0 D4 75 5F 6F 02 00 00 80 90 76 5F 6F 02 00 00 
{108} normal block at 0x0000026F5F75CB70, 16 bytes long.
 Data: < &#234;W&#223;&#246;           > 80 EA 57 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{107} normal block at 0x0000026F5F75CD00, 16 bytes long.
 Data: <@&#233;W&#223;&#246;           > 40 E9 57 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x0000026F5F75D8E0, 16 bytes long.
 Data: <&#248;WT&#223;&#246;           > F8 57 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x0000026F5F75CE90, 16 bytes long.
 Data: <&#216;WT&#223;&#246;           > D8 57 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x0000026F5F75D890, 16 bytes long.
 Data: <P T&#223;&#246;           > 50 04 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x0000026F5F75D1B0, 16 bytes long.
 Data: <0 T&#223;&#246;           > 30 04 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x0000026F5F75D160, 16 bytes long.
 Data: <&#224; T&#223;&#246;           > E0 02 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{101} normal block at 0x0000026F5F75D7F0, 16 bytes long.
 Data: <  T&#223;&#246;           > 10 04 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x0000026F5F75CBC0, 16 bytes long.
 Data: <p T&#223;&#246;           > 70 04 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x0000026F5F75D110, 16 bytes long.
 Data: < &#192;R&#223;&#246;           > 18 C0 52 DF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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