Task 38581883

Name HIF2A_A21_A07_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND7005_0
Workunit 31546283
Created 12 Dec 2025, 16:53:58 UTC
Sent 12 Dec 2025, 16:54:09 UTC
Report deadline 17 Dec 2025, 16:54:09 UTC
Received 12 Dec 2025, 20:05:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 558169
Run time 3 hours 9 min 23 sec
CPU time 2 hours 54 min 17 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 483.31 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>
17:55:49 (13404): wrapper (7.9.26016): starting
17:55:49 (13404): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07_equil.pdb
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07_mdlambda.pdb
QB_A21_A07_min.pdb
QB_A21_A07_npt.pdb
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
QB_A21_A07_therm.pdb
run.bat
run.sh
17:55:50 (13404): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:55:50 (13404): 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
21:03:42 (13404): C:/Windows/system32/cmd.exe exited; CPU time 10457.687500
21:03:42 (13404): 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: 130356135 bytes.
Dumping objects ->
{3835487} normal block at 0x00000262D3E3A4D0, 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 0x00000262D3E3A460, 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 0x00000262D3E39F20, 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 0x00000262D3E39DD0, 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 0x00000262D3E3A000, 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 0x00000262D5B6A0F0, 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 0x00000262D3E6E0B0, 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 0x00000262D3E0E140, 8 bytes long.
 Data: <   &#212;b   > 00 00 20 D4 62 02 00 00 
{3834667} normal block at 0x00000262D3E6E8D0, 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 0x00000262D3E0D510, 8 bytes long.
 Data: <&#208;N&#191;&#213;b   > D0 4E BF D5 62 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000262D3E01490, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000262D3E02430, 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 0x00000262D3E171C0, 16 bytes long.
 Data: < {&#225;&#211;b           > 98 7B E1 D3 62 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000262D3E17170, 16 bytes long.
 Data: <p{&#225;&#211;b           > 70 7B E1 D3 62 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000262D3E0F930, 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 0x00000262D3E173F0, 16 bytes long.
 Data: <H{&#225;&#211;b           > 48 7B E1 D3 62 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000262D3E173A0, 16 bytes long.
 Data: < {&#225;&#211;b           > 20 7B E1 D3 62 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000262D3E17350, 16 bytes long.
 Data: <&#248;z&#225;&#211;b           > F8 7A E1 D3 62 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000262D3E16B30, 16 bytes long.
 Data: <&#208;z&#225;&#211;b           > D0 7A E1 D3 62 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000262D3E13C50, 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 0x00000262D3E16AE0, 16 bytes long.
 Data: <x&#244;&#223;&#211;b           > 78 F4 DF D3 62 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000262D3E101D0, 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 0x00000262D3E17120, 16 bytes long.
 Data: <P&#244;&#223;&#211;b           > 50 F4 DF D3 62 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000262D3E16A40, 16 bytes long.
 Data: <(&#244;&#223;&#211;b           > 28 F4 DF D3 62 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000262D3E169A0, 16 bytes long.
 Data: < &#244;&#223;&#211;b           > 00 F4 DF D3 62 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000262D3E170D0, 16 bytes long.
 Data: <&#216;&#243;&#223;&#211;b           > D8 F3 DF D3 62 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000262D3E17300, 16 bytes long.
 Data: <&#176;&#243;&#223;&#211;b           > B0 F3 DF D3 62 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000262D3E17670, 16 bytes long.
 Data: < &#243;&#223;&#211;b           > 88 F3 DF D3 62 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000262D3E100B0, 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 0x00000262D3E16F90, 16 bytes long.
 Data: <`&#243;&#223;&#211;b           > 60 F3 DF D3 62 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000262D3DFF360, 320 bytes long.
 Data: < o&#225;&#211;b   &#176; &#225;&#211;b   > 90 6F E1 D3 62 02 00 00 B0 00 E1 D3 62 02 00 00 
{281} normal block at 0x00000262D3E17080, 16 bytes long.
 Data: <&#176;z&#225;&#211;b           > B0 7A E1 D3 62 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000262D3E17490, 16 bytes long.
 Data: < z&#225;&#211;b           > 88 7A E1 D3 62 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000262D3E0FFF0, 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 0x00000262D3E16FE0, 16 bytes long.
 Data: <`z&#225;&#211;b           > 60 7A E1 D3 62 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000262D3E0F750, 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 0x00000262D3E16950, 16 bytes long.
 Data: <&#168;y&#225;&#211;b           > A8 79 E1 D3 62 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000262D3E16F40, 16 bytes long.
 Data: < y&#225;&#211;b           > 80 79 E1 D3 62 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000262D3E16900, 16 bytes long.
 Data: <Xy&#225;&#211;b           > 58 79 E1 D3 62 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000262D3E168B0, 16 bytes long.
 Data: <0y&#225;&#211;b           > 30 79 E1 D3 62 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000262D3E177B0, 16 bytes long.
 Data: < y&#225;&#211;b           > 08 79 E1 D3 62 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000262D3E16EF0, 16 bytes long.
 Data: <&#224;x&#225;&#211;b           > E0 78 E1 D3 62 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000262D3E16E50, 16 bytes long.
 Data: < :&#225;&#211;b           > 90 3A E1 D3 62 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000262D3E13A90, 40 bytes long.
 Data: <Pn&#225;&#211;b   &#240;&#160;&#182;&#213;b   > 50 6E E1 D3 62 02 00 00 F0 A0 B6 D5 62 02 00 00 
{267} normal block at 0x00000262D3E169F0, 16 bytes long.
 Data: <&#192;x&#225;&#211;b           > C0 78 E1 D3 62 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000262D3E16EA0, 16 bytes long.
 Data: < x&#225;&#211;b           > 98 78 E1 D3 62 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000262D3E0FC30, 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 0x00000262D3E17580, 16 bytes long.
 Data: <px&#225;&#211;b           > 70 78 E1 D3 62 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000262D3E17870, 992 bytes long.
 Data: < u&#225;&#211;b   0&#252;&#224;&#211;b   > 80 75 E1 D3 62 02 00 00 30 FC E0 D3 62 02 00 00 
{99} normal block at 0x00000262D3E0F870, 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 0x00000262D3E0D3D0, 16 bytes long.
 Data: <`?&#225;&#211;b           > 60 3F E1 D3 62 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x00000262D3E13F60, 40 bytes long.
 Data: <&#208;&#211;&#224;&#211;b   p&#248;&#224;&#211;b   > D0 D3 E0 D3 62 02 00 00 70 F8 E0 D3 62 02 00 00 
{76} normal block at 0x00000262D3E0D6F0, 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 0x00000262D3E0D7E0, 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 0x00000262D3E0DF10, 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 0x00000262D3E0DC40, 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 0x00000262D3E0D330, 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 0x00000262D3E0D920, 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 0x00000262D3E0DEC0, 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 0x00000262D3E0E230, 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 0x00000262D3E0DBF0, 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 0x00000262D3E0DE20, 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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