Task 38582127

Name HIF2A_A21_A02_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND0083_1
Workunit 31546248
Created 12 Dec 2025, 21:34:40 UTC
Sent 12 Dec 2025, 21:34:44 UTC
Report deadline 17 Dec 2025, 21:34:44 UTC
Received 13 Dec 2025, 3:29:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627850
Run time 4 hours 10 min 8 sec
CPU time 3 hours 52 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,495.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 481.36 MB
Peak swap size 15.53 GB
Peak disk usage 4.15 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
01:19:30 (8708): wrapper (7.9.26016): starting
01:19:33 (8708): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A02_0.pdb
QB_A21_A02_0.xml
QB_A21_A02_equil.pdb
QB_A21_A02.inpcrd
QB_A21_A02_input.yaml
QB_A21_A02_mdlambda.pdb
QB_A21_A02_min.pdb
QB_A21_A02_npt.pdb
QB_A21_A02.pdb
QB_A21_A02.prmtop
QB_A21_A02_sys.xml
QB_A21_A02_therm.pdb
run.bat
run.sh
01:19:35 (8708): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:19:35 (8708): 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\41\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\41\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
05:27:03 (8708): C:/Windows/system32/cmd.exe exited; CPU time 13957.671875
05:27:03 (8708): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 207759557 bytes.
Dumping objects ->
{3835305} normal block at 0x0000020806270ED0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x0000020806270920, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835283} normal block at 0x0000020806270840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835272} normal block at 0x0000020806271020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x0000020806270DF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835230} normal block at 0x000002080631A8C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x0000020806403FE0, 180 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) : {3835215} normal block at 0x00000208044E7530, 8 bytes long.
 Data: <  G     > 00 00 47 04 08 02 00 00 
{3834569} normal block at 0x0000020806403680, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x00000208044E7490, 8 bytes long.
 Data: <&#208;t;     > D0 74 3B 06 08 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000208044F05A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000208044DB1F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000208044F18B0, 16 bytes long.
 Data: < -O             > 18 2D 4F 04 08 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000208044F1860, 16 bytes long.
 Data: <&#240;,O             > F0 2C 4F 04 08 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000208044ED450, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000208044F2170, 16 bytes long.
 Data: <&#200;,O             > C8 2C 4F 04 08 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000208044F2260, 16 bytes long.
 Data: <&#160;,O             > A0 2C 4F 04 08 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000208044F1F90, 16 bytes long.
 Data: <x,O             > 78 2C 4F 04 08 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000208044F1D10, 16 bytes long.
 Data: <P,O             > 50 2C 4F 04 08 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000208044EB9C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000208044F1CC0, 16 bytes long.
 Data: <&#200;&#199;M             > C8 C7 4D 04 08 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000208044ED330, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000208044F20D0, 16 bytes long.
 Data: <&#160;&#199;M             > A0 C7 4D 04 08 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000208044F17C0, 16 bytes long.
 Data: <x&#199;M             > 78 C7 4D 04 08 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000208044F1EF0, 16 bytes long.
 Data: <P&#199;M             > 50 C7 4D 04 08 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000208044F1810, 16 bytes long.
 Data: <(&#199;M             > 28 C7 4D 04 08 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000208044F1770, 16 bytes long.
 Data: < &#199;M             > 00 C7 4D 04 08 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000208044F2080, 16 bytes long.
 Data: <&#216;&#198;M             > D8 C6 4D 04 08 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000208044ED390, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000208044F23A0, 16 bytes long.
 Data: <&#176;&#198;M             > B0 C6 4D 04 08 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000208044DC6B0, 320 bytes long.
 Data: <&#160;#O     &#144;&#211;N     > A0 23 4F 04 08 02 00 00 90 D3 4E 04 08 02 00 00 
{268} normal block at 0x00000208044F1B30, 16 bytes long.
 Data: <0,O             > 30 2C 4F 04 08 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000208044F2300, 16 bytes long.
 Data: < ,O             > 08 2C 4F 04 08 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000208044ED090, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000208044F1BD0, 16 bytes long.
 Data: <&#224;+O             > E0 2B 4F 04 08 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000208044ECF10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000208044F1720, 16 bytes long.
 Data: <(+O             > 28 2B 4F 04 08 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000208044F1A90, 16 bytes long.
 Data: < +O             > 00 2B 4F 04 08 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000208044F1FE0, 16 bytes long.
 Data: <&#216;*O             > D8 2A 4F 04 08 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000208044F2120, 16 bytes long.
 Data: <&#176;*O             > B0 2A 4F 04 08 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000208044F1F40, 16 bytes long.
 Data: < *O             > 88 2A 4F 04 08 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000208044F1C70, 16 bytes long.
 Data: <`*O             > 60 2A 4F 04 08 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000208044F1C20, 16 bytes long.
 Data: <P N             > 50 B9 4E 04 08 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000208044EB950, 40 bytes long.
 Data: <  O     &#192;&#168;1     > 20 1C 4F 04 08 02 00 00 C0 A8 31 06 08 02 00 00 
{254} normal block at 0x00000208044F24E0, 16 bytes long.
 Data: <@*O             > 40 2A 4F 04 08 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000208044F1680, 16 bytes long.
 Data: < *O             > 18 2A 4F 04 08 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000208044ED0F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000208044F1A40, 16 bytes long.
 Data: <&#240;)O             > F0 29 4F 04 08 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000208044F29F0, 992 bytes long.
 Data: <@ O     &#240;&#208;N     > 40 1A 4F 04 08 02 00 00 F0 D0 4E 04 08 02 00 00 
{86} normal block at 0x00000208044ED270, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000208044E7440, 16 bytes long.
 Data: <&#144;&#190;N             > 90 BE 4E 04 08 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000208044EBE90, 40 bytes long.
 Data: <@tN     p&#210;N     > 40 74 4E 04 08 02 00 00 70 D2 4E 04 08 02 00 00 
{63} normal block at 0x00000208044E7030, 16 bytes long.
 Data: <&#128;&#234;&#156; &#247;           > 80 EA 9C 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000208044E7990, 16 bytes long.
 Data: <@&#233;&#156; &#247;           > 40 E9 9C 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000208044E6D10, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000208044E73F0, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000208044E76C0, 16 bytes long.
 Data: <P   &#247;           > 50 04 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000208044E7350, 16 bytes long.
 Data: <0   &#247;           > 30 04 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000208044E6DB0, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000208044E6E00, 16 bytes long.
 Data: <    &#247;           > 10 04 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000208044E6B80, 16 bytes long.
 Data: <p   &#247;           > 70 04 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000208044E7940, 16 bytes long.
 Data: < &#192;&#151; &#247;           > 18 C0 97 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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