Task 38583368

Name HIF2A_A26_A07_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND4007_0
Workunit 31547510
Created 14 Dec 2025, 2:47:44 UTC
Sent 14 Dec 2025, 2:47:45 UTC
Report deadline 19 Dec 2025, 2:47:45 UTC
Received 17 Dec 2025, 21:52:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 525469
Run time 5 hours 54 min 25 sec
CPU time 5 hours 24 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,881.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 455.90 MB
Peak swap size 6.48 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:58:06 (28692): wrapper (7.9.26016): starting
07:58:06 (28692): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A07_0.pdb
QB_A26_A07_0.xml
QB_A26_A07_equil.pdb
QB_A26_A07.inpcrd
QB_A26_A07_input.yaml
QB_A26_A07_mdlambda.pdb
QB_A26_A07_min.pdb
QB_A26_A07_npt.pdb
QB_A26_A07.pdb
QB_A26_A07.prmtop
QB_A26_A07_sys.xml
QB_A26_A07_therm.pdb
run.bat
run.sh
07:58:09 (28692): Library/usr/bin/tar.exe exited; CPU time 0.078125
07:58:09 (28692): 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\16\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\16\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
13:52:08 (28692): C:/Windows/system32/cmd.exe exited; CPU time 19489.046875
13:52:08 (28692): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 360733167 bytes.
Dumping objects ->
{3835468} normal block at 0x0000022C1200AF80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835457} normal block at 0x0000022C1200ADC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x0000022C1200BA00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835435} normal block at 0x0000022C10215520, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x0000022C10215A60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835393} normal block at 0x0000022C11F6D760, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x0000022C11FCF3C0, 102 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) : {3835379} normal block at 0x0000022C1020E0C0, 8 bytes long.
 Data: <  s ,   > 00 00 73 10 2C 02 00 00 
{3834659} normal block at 0x0000022C11FCF1B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000022C1020DF80, 8 bytes long.
 Data: <&#240;&#218;  ,   > F0 DA 1F 10 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000022C10200C20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000022C101FEFD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000022C102161C0, 16 bytes long.
 Data: <&#168;o! ,           > A8 6F 21 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022C102160D0, 16 bytes long.
 Data: < o! ,           > 80 6F 21 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022C10210100, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000022C10216A30, 16 bytes long.
 Data: <Xo! ,           > 58 6F 21 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022C102167B0, 16 bytes long.
 Data: <0o! ,           > 30 6F 21 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022C10216350, 16 bytes long.
 Data: < o! ,           > 08 6F 21 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022C10215DB0, 16 bytes long.
 Data: <&#224;n! ,           > E0 6E 21 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022C10215600, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000022C102162B0, 16 bytes long.
 Data: <&#168;&#184;  ,           > A8 B8 1F 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022C1020FCE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000022C10215D10, 16 bytes long.
 Data: < &#184;  ,           > 80 B8 1F 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022C10215D60, 16 bytes long.
 Data: <X&#184;  ,           > 58 B8 1F 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022C10215F40, 16 bytes long.
 Data: <0&#184;  ,           > 30 B8 1F 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022C10216C10, 16 bytes long.
 Data: < &#184;  ,           > 08 B8 1F 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022C10216800, 16 bytes long.
 Data: <&#224;&#183;  ,           > E0 B7 1F 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022C10216990, 16 bytes long.
 Data: <&#184;&#183;  ,           > B8 B7 1F 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022C102100A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000022C10216760, 16 bytes long.
 Data: < &#183;  ,           > 90 B7 1F 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022C101FB790, 320 bytes long.
 Data: <`g! ,   &#160; ! ,   > 60 67 21 10 2C 02 00 00 A0 00 21 10 2C 02 00 00 
{279} normal block at 0x0000022C10215E50, 16 bytes long.
 Data: <&#192;n! ,           > C0 6E 21 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022C10215EF0, 16 bytes long.
 Data: < n! ,           > 98 6E 21 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022C1020FE00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000022C10216BC0, 16 bytes long.
 Data: <pn! ,           > 70 6E 21 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022C1020F860, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000022C10216080, 16 bytes long.
 Data: <&#184;m! ,           > B8 6D 21 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022C10215EA0, 16 bytes long.
 Data: < m! ,           > 90 6D 21 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022C10215CC0, 16 bytes long.
 Data: <hm! ,           > 68 6D 21 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022C10215E00, 16 bytes long.
 Data: <@m! ,           > 40 6D 21 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022C10216120, 16 bytes long.
 Data: < m! ,           > 18 6D 21 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022C10215FE0, 16 bytes long.
 Data: <&#240;l! ,           > F0 6C 21 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022C102164E0, 16 bytes long.
 Data: <&#176;[! ,           > B0 5B 21 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022C10215BB0, 40 bytes long.
 Data: <&#224;d! ,   `&#215;&#246; ,   > E0 64 21 10 2C 02 00 00 60 D7 F6 11 2C 02 00 00 
{265} normal block at 0x0000022C102163F0, 16 bytes long.
 Data: <&#208;l! ,           > D0 6C 21 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022C10216490, 16 bytes long.
 Data: <&#168;l! ,           > A8 6C 21 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022C102104C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000022C10216850, 16 bytes long.
 Data: < l! ,           > 80 6C 21 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022C10216C80, 992 bytes long.
 Data: <Ph! ,   &#192; ! ,   > 50 68 21 10 2C 02 00 00 C0 04 21 10 2C 02 00 00 
{97} normal block at 0x0000022C1020FDA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000022C1020DDA0, 16 bytes long.
 Data: <&#224;V! ,           > E0 56 21 10 2C 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000022C102156E0, 40 bytes long.
 Data: <&#160;&#221;  ,   &#160;&#253;  ,   > A0 DD 20 10 2C 02 00 00 A0 FD 20 10 2C 02 00 00 
{74} normal block at 0x0000022C1020DC60, 16 bytes long.
 Data: < &#234;&#219;o&#246;           > 80 EA DB 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000022C1020E340, 16 bytes long.
 Data: <@&#233;&#219;o&#246;           > 40 E9 DB 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022C1020E570, 16 bytes long.
 Data: <&#248;W&#216;o&#246;           > F8 57 D8 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022C1020E3E0, 16 bytes long.
 Data: <&#216;W&#216;o&#246;           > D8 57 D8 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022C1020DBC0, 16 bytes long.
 Data: <P &#216;o&#246;           > 50 04 D8 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022C1020E700, 16 bytes long.
 Data: <0 &#216;o&#246;           > 30 04 D8 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022C1020E6B0, 16 bytes long.
 Data: <&#224; &#216;o&#246;           > E0 02 D8 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022C1020E2F0, 16 bytes long.
 Data: <  &#216;o&#246;           > 10 04 D8 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022C1020E250, 16 bytes long.
 Data: <p &#216;o&#246;           > 70 04 D8 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022C1020E8E0, 16 bytes long.
 Data: < &#192;&#214;o&#246;           > 18 C0 D6 6F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra