Task 38581862

Name HIF2A_A12_A02_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND9392_0
Workunit 31546266
Created 12 Dec 2025, 16:31:41 UTC
Sent 12 Dec 2025, 16:31:45 UTC
Report deadline 17 Dec 2025, 16:31:45 UTC
Received 12 Dec 2025, 21:20:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641729
Run time 3 hours 7 min 27 sec
CPU time 3 hours 7 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,174.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 468.18 MB
Peak swap size 7.98 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:13:59 (2196): wrapper (7.9.26016): starting
07:13:59 (2196): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02_equil.pdb
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02_mdlambda.pdb
QB_A12_A02_min.pdb
QB_A12_A02_npt.pdb
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
QB_A12_A02_therm.pdb
run.bat
run.sh
07:14:00 (2196): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:14:00 (2196): 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\9\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\9\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
10:19:32 (2196): C:/Windows/system32/cmd.exe exited; CPU time 11247.390625
10:19:32 (2196): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 174773507 bytes.
Dumping objects ->
{3835281} normal block at 0x00000186292D4C20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x00000186292D4AD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x00000186292D4A60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835248} normal block at 0x00000186292D4830, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x00000186292D4980, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835206} normal block at 0x000001862B0D5D00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835193} normal block at 0x00000186292CD250, 8 bytes long.
 Data: <  ')&#134;   > 00 00 27 29 86 01 00 00 
{3833957} normal block at 0x00000186292CD160, 8 bytes long.
 Data: <@&#216;+)&#134;   > 40 D8 2B 29 86 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000186292C08B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000186292C2000, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000186292D6240, 16 bytes long.
 Data: <&#216;e-)&#134;           > D8 65 2D 29 86 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000186292D54D0, 16 bytes long.
 Data: <&#176;e-)&#134;           > B0 65 2D 29 86 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000186292D0B20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000186292D5340, 16 bytes long.
 Data: < e-)&#134;           > 88 65 2D 29 86 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000186292D5DE0, 16 bytes long.
 Data: <`e-)&#134;           > 60 65 2D 29 86 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000186292D5CF0, 16 bytes long.
 Data: <8e-)&#134;           > 38 65 2D 29 86 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000186292D6100, 16 bytes long.
 Data: < e-)&#134;           > 10 65 2D 29 86 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000186292D4DE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000186292D5C00, 16 bytes long.
 Data: <X ,)&#134;           > 58 16 2C 29 86 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000186292D1300, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000186292D57A0, 16 bytes long.
 Data: <0 ,)&#134;           > 30 16 2C 29 86 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000186292D5BB0, 16 bytes long.
 Data: <  ,)&#134;           > 08 16 2C 29 86 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000186292D5F20, 16 bytes long.
 Data: <&#224; ,)&#134;           > E0 15 2C 29 86 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000186292D5D40, 16 bytes long.
 Data: <&#184; ,)&#134;           > B8 15 2C 29 86 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000186292D5750, 16 bytes long.
 Data: <  ,)&#134;           > 90 15 2C 29 86 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000186292D5700, 16 bytes long.
 Data: <h ,)&#134;           > 68 15 2C 29 86 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000186292D0820, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000186292D55C0, 16 bytes long.
 Data: <@ ,)&#134;           > 40 15 2C 29 86 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000186292C1540, 320 bytes long.
 Data: <&#192;U-)&#134;     -)&#134;   > C0 55 2D 29 86 01 00 00 20 08 2D 29 86 01 00 00 
{274} normal block at 0x00000186292D5D90, 16 bytes long.
 Data: <&#240;d-)&#134;           > F0 64 2D 29 86 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000186292D56B0, 16 bytes long.
 Data: <&#200;d-)&#134;           > C8 64 2D 29 86 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000186292D0AC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000186292D5C50, 16 bytes long.
 Data: <&#160;d-)&#134;           > A0 64 2D 29 86 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000186292D1480, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000186292D5E80, 16 bytes long.
 Data: <&#232;c-)&#134;           > E8 63 2D 29 86 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000186292D52F0, 16 bytes long.
 Data: <&#192;c-)&#134;           > C0 63 2D 29 86 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000186292D5B60, 16 bytes long.
 Data: < c-)&#134;           > 98 63 2D 29 86 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000186292D5660, 16 bytes long.
 Data: <pc-)&#134;           > 70 63 2D 29 86 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000186292D5B10, 16 bytes long.
 Data: <Hc-)&#134;           > 48 63 2D 29 86 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000186292D61F0, 16 bytes long.
 Data: < c-)&#134;           > 20 63 2D 29 86 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000186292D5A70, 16 bytes long.
 Data: <pM-)&#134;           > 70 4D 2D 29 86 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000186292D4D70, 40 bytes long.
 Data: <pZ-)&#134;    ] +&#134;   > 70 5A 2D 29 86 01 00 00 00 5D 0D 2B 86 01 00 00 
{260} normal block at 0x00000186292D5CA0, 16 bytes long.
 Data: < c-)&#134;           > 00 63 2D 29 86 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000186292D5980, 16 bytes long.
 Data: <&#216;b-)&#134;           > D8 62 2D 29 86 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000186292D0A60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000186292D5AC0, 16 bytes long.
 Data: <&#176;b-)&#134;           > B0 62 2D 29 86 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000186292D62B0, 992 bytes long.
 Data: <&#192;Z-)&#134;   ` -)&#134;   > C0 5A 2D 29 86 01 00 00 60 0A 2D 29 86 01 00 00 
{92} normal block at 0x00000186292D0DC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000186292CDD90, 16 bytes long.
 Data: <&#192;&#199;+)&#134;           > C0 C7 2B 29 86 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000186292BC7C0, 40 bytes long.
 Data: < &#221;,)&#134;   &#192; -)&#134;   > 90 DD 2C 29 86 01 00 00 C0 0D 2D 29 86 01 00 00 
{69} normal block at 0x00000186292CCFD0, 16 bytes long.
 Data: < &#234;p4&#247;           > 80 EA 70 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000186292CD340, 16 bytes long.
 Data: <@&#233;p4&#247;           > 40 E9 70 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000186292CD700, 16 bytes long.
 Data: <&#248;Wm4&#247;           > F8 57 6D 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000186292CDBB0, 16 bytes long.
 Data: <&#216;Wm4&#247;           > D8 57 6D 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000186292CD840, 16 bytes long.
 Data: <P m4&#247;           > 50 04 6D 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000186292CD200, 16 bytes long.
 Data: <0 m4&#247;           > 30 04 6D 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000186292CDD40, 16 bytes long.
 Data: <&#224; m4&#247;           > E0 02 6D 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000186292CD070, 16 bytes long.
 Data: <  m4&#247;           > 10 04 6D 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000186292CD7F0, 16 bytes long.
 Data: <p m4&#247;           > 70 04 6D 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000186292CD890, 16 bytes long.
 Data: < &#192;k4&#247;           > 18 C0 6B 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra