Task 38582689

Name HIF2A_A35_A16_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND2299_0
Workunit 31546963
Created 13 Dec 2025, 9:40:15 UTC
Sent 13 Dec 2025, 9:40:25 UTC
Report deadline 18 Dec 2025, 9:40:25 UTC
Received 13 Dec 2025, 13:52:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627058
Run time 3 hours 58 min 16 sec
CPU time 3 hours 58 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,795.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 528.96 MB
Peak swap size 12.59 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:39:59 (7736): wrapper (7.9.26016): starting
10:39:59 (7736): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A16_0.pdb
QB_A35_A16_0.xml
QB_A35_A16_equil.pdb
QB_A35_A16.inpcrd
QB_A35_A16_input.yaml
QB_A35_A16_mdlambda.pdb
QB_A35_A16_min.pdb
QB_A35_A16_npt.pdb
QB_A35_A16.pdb
QB_A35_A16.prmtop
QB_A35_A16_sys.xml
QB_A35_A16_therm.pdb
run.bat
run.sh
10:40:01 (7736): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:40:01 (7736): 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
14:46:11 (7736): C:/Windows/system32/cmd.exe exited; CPU time 14296.328125
14:46:11 (7736): 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: 281745911 bytes.
Dumping objects ->
{3835523} normal block at 0x000001ACFC5FC800, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835512} normal block at 0x000001ACFC5FC090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835501} normal block at 0x000001ACFC5D6270, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835490} normal block at 0x000001ACFC5D6200, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835479} normal block at 0x000001ACFC5D6190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835448} normal block at 0x000001ACFE31C490, 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) : {3835435} normal block at 0x000001ACFC5CE620, 8 bytes long.
 Data: <  &#158;&#252;&#172;   > 00 00 9E FC AC 01 00 00 
{3833967} normal block at 0x000001ACFC5CEA30, 8 bytes long.
 Data: <pU7&#254;&#172;   > 70 55 37 FE AC 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001ACFC5C1100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001ACFC5C2460, 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 0x000001ACFC5D6710, 16 bytes long.
 Data: < y]&#252;&#172;           > 08 79 5D FC AC 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001ACFC5D66C0, 16 bytes long.
 Data: <&#224;x]&#252;&#172;           > E0 78 5D FC AC 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001ACFC5D2A30, 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 0x000001ACFC5D7070, 16 bytes long.
 Data: <&#184;x]&#252;&#172;           > B8 78 5D FC AC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001ACFC5D6620, 16 bytes long.
 Data: < x]&#252;&#172;           > 90 78 5D FC AC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001ACFC5D6F80, 16 bytes long.
 Data: <hx]&#252;&#172;           > 68 78 5D FC AC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001ACFC5D68A0, 16 bytes long.
 Data: <@x]&#252;&#172;           > 40 78 5D FC AC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001ACFC5D62E0, 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 0x000001ACFC5D7570, 16 bytes long.
 Data: < &#183;[&#252;&#172;           > 08 B7 5B FC AC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001ACFC5D1F50, 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 0x000001ACFC5D6E90, 16 bytes long.
 Data: <&#224;&#182;[&#252;&#172;           > E0 B6 5B FC AC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ACFC5D7520, 16 bytes long.
 Data: <&#184;&#182;[&#252;&#172;           > B8 B6 5B FC AC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001ACFC5D6E40, 16 bytes long.
 Data: < &#182;[&#252;&#172;           > 90 B6 5B FC AC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001ACFC5D74D0, 16 bytes long.
 Data: <h&#182;[&#252;&#172;           > 68 B6 5B FC AC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ACFC5D7430, 16 bytes long.
 Data: <@&#182;[&#252;&#172;           > 40 B6 5B FC AC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001ACFC5D7340, 16 bytes long.
 Data: < &#182;[&#252;&#172;           > 18 B6 5B FC AC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ACFC5D2370, 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 0x000001ACFC5D7200, 16 bytes long.
 Data: <&#240;&#181;[&#252;&#172;           > F0 B5 5B FC AC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ACFC5BB5F0, 320 bytes long.
 Data: < r]&#252;&#172;   p#]&#252;&#172;   > 00 72 5D FC AC 01 00 00 70 23 5D FC AC 01 00 00 
{279} normal block at 0x000001ACFC5D7390, 16 bytes long.
 Data: < x]&#252;&#172;           > 20 78 5D FC AC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001ACFC5D6B70, 16 bytes long.
 Data: <&#248;w]&#252;&#172;           > F8 77 5D FC AC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001ACFC5D2190, 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 0x000001ACFC5D72F0, 16 bytes long.
 Data: <&#208;w]&#252;&#172;           > D0 77 5D FC AC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001ACFC5D2D30, 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 0x000001ACFC5D72A0, 16 bytes long.
 Data: < w]&#252;&#172;           > 18 77 5D FC AC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001ACFC5D7160, 16 bytes long.
 Data: <&#240;v]&#252;&#172;           > F0 76 5D FC AC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ACFC5D71B0, 16 bytes long.
 Data: <&#200;v]&#252;&#172;           > C8 76 5D FC AC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001ACFC5D6800, 16 bytes long.
 Data: <&#160;v]&#252;&#172;           > A0 76 5D FC AC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ACFC5D7250, 16 bytes long.
 Data: <xv]&#252;&#172;           > 78 76 5D FC AC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ACFC5D6AD0, 16 bytes long.
 Data: <Pv]&#252;&#172;           > 50 76 5D FC AC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ACFC5D6850, 16 bytes long.
 Data: <&#240;^]&#252;&#172;           > F0 5E 5D FC AC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001ACFC5D5EF0, 40 bytes long.
 Data: <Ph]&#252;&#172;    &#196;1&#254;&#172;   > 50 68 5D FC AC 01 00 00 90 C4 31 FE AC 01 00 00 
{265} normal block at 0x000001ACFC5D6D50, 16 bytes long.
 Data: <0v]&#252;&#172;           > 30 76 5D FC AC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ACFC5D69E0, 16 bytes long.
 Data: < v]&#252;&#172;           > 08 76 5D FC AC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001ACFC5D23D0, 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 0x000001ACFC5D6C60, 16 bytes long.
 Data: <&#224;u]&#252;&#172;           > E0 75 5D FC AC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001ACFC5D75E0, 992 bytes long.
 Data: <`l]&#252;&#172;   &#208;#]&#252;&#172;   > 60 6C 5D FC AC 01 00 00 D0 23 5D FC AC 01 00 00 
{97} normal block at 0x000001ACFC5D24F0, 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 0x000001ACFC5CE710, 16 bytes long.
 Data: <&#208;&#200;[&#252;&#172;           > D0 C8 5B FC AC 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001ACFC5BC8D0, 40 bytes long.
 Data: < &#231;\&#252;&#172;   &#240;$]&#252;&#172;   > 10 E7 5C FC AC 01 00 00 F0 24 5D FC AC 01 00 00 
{74} normal block at 0x000001ACFC5CEAD0, 16 bytes long.
 Data: < &#234; &#140;&#247;           > 80 EA 1E 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001ACFC5CEDF0, 16 bytes long.
 Data: <@&#233; &#140;&#247;           > 40 E9 1E 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001ACFC5CE5D0, 16 bytes long.
 Data: <&#248;W &#140;&#247;           > F8 57 1B 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001ACFC5CE9E0, 16 bytes long.
 Data: <&#216;W &#140;&#247;           > D8 57 1B 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001ACFC5CE580, 16 bytes long.
 Data: <P  &#140;&#247;           > 50 04 1B 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001ACFC5CE990, 16 bytes long.
 Data: <0  &#140;&#247;           > 30 04 1B 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001ACFC5CE530, 16 bytes long.
 Data: <&#224;  &#140;&#247;           > E0 02 1B 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001ACFC5CE0D0, 16 bytes long.
 Data: <   &#140;&#247;           > 10 04 1B 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001ACFC5CE4E0, 16 bytes long.
 Data: <p  &#140;&#247;           > 70 04 1B 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001ACFC5CEE90, 16 bytes long.
 Data: < &#192; &#140;&#247;           > 18 C0 19 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra