Task 38582572

Name HIF2A_A25_A28_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND6973_0
Workunit 31546869
Created 13 Dec 2025, 7:32:46 UTC
Sent 13 Dec 2025, 7:32:49 UTC
Report deadline 18 Dec 2025, 7:32:49 UTC
Received 13 Dec 2025, 18:44:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 539913
Run time 11 hours 11 min 47 sec
CPU time 11 hours 16 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,347.13 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 463.89 MB
Peak swap size 9.50 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:34:18 (14396): wrapper (7.9.26016): starting
02:34:18 (14396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A28_0.pdb
QB_A25_A28_0.xml
QB_A25_A28_equil.pdb
QB_A25_A28.inpcrd
QB_A25_A28_input.yaml
QB_A25_A28_mdlambda.pdb
QB_A25_A28_min.pdb
QB_A25_A28_npt.pdb
QB_A25_A28.pdb
QB_A25_A28.prmtop
QB_A25_A28_sys.xml
QB_A25_A28_therm.pdb
run.bat
run.sh
02:34:19 (14396): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:34:19 (14396): 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\25\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\25\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
13:44:13 (14396): C:/Windows/system32/cmd.exe exited; CPU time 40560.359375
13:44:13 (14396): called boinc_finish(0)
0 bytes in 0 Free Blocks.
534 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 683414607 bytes.
Dumping objects ->
{3835573} normal block at 0x0000021A92FE5380, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835562} normal block at 0x0000021A92FE52A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835551} normal block at 0x0000021A92FE5230, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835540} normal block at 0x0000021A92FE54D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835529} normal block at 0x0000021A92FE51C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835498} normal block at 0x0000021A94C9A370, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x0000021A9303E120, 139 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) : {3835484} normal block at 0x0000021A92FDE250, 8 bytes long.
 Data: <  &#154;&#148;    > 00 00 9A 94 1A 02 00 00 
{3834703} normal block at 0x0000021A9303DAA0, 139 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 0x0000021A92FDE160, 8 bytes long.
 Data: <P&#217;&#252;&#146;    > 50 D9 FC 92 1A 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000021A92FD0AC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000021A92FD28E0, 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 0x0000021A92FE6160, 16 bytes long.
 Data: <&#248;n&#254;&#146;            > F8 6E FE 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021A92FE6430, 16 bytes long.
 Data: <&#208;n&#254;&#146;            > D0 6E FE 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000021A92FDF7F0, 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 0x0000021A92FE62F0, 16 bytes long.
 Data: <&#168;n&#254;&#146;            > A8 6E FE 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021A92FE61B0, 16 bytes long.
 Data: < n&#254;&#146;            > 80 6E FE 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021A92FE60C0, 16 bytes long.
 Data: <Xn&#254;&#146;            > 58 6E FE 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021A92FE6070, 16 bytes long.
 Data: <0n&#254;&#146;            > 30 6E FE 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021A92FE5620, 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 0x0000021A92FE5FD0, 16 bytes long.
 Data: <&#168;&#244;&#252;&#146;            > A8 F4 FC 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021A92FE0030, 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 0x0000021A92FE5EE0, 16 bytes long.
 Data: < &#244;&#252;&#146;            > 80 F4 FC 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021A92FE5F80, 16 bytes long.
 Data: <X&#244;&#252;&#146;            > 58 F4 FC 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021A92FE5DF0, 16 bytes long.
 Data: <0&#244;&#252;&#146;            > 30 F4 FC 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021A92FE67F0, 16 bytes long.
 Data: < &#244;&#252;&#146;            > 08 F4 FC 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021A92FE5D50, 16 bytes long.
 Data: <&#224;&#243;&#252;&#146;            > E0 F3 FC 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021A92FE5D00, 16 bytes long.
 Data: <&#184;&#243;&#252;&#146;            > B8 F3 FC 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021A92FDFE50, 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 0x0000021A92FE6570, 16 bytes long.
 Data: < &#243;&#252;&#146;            > 90 F3 FC 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021A92FCF390, 320 bytes long.
 Data: <pe&#254;&#146;    P&#254;&#253;&#146;    > 70 65 FE 92 1A 02 00 00 50 FE FD 92 1A 02 00 00 
{281} normal block at 0x0000021A92FE6750, 16 bytes long.
 Data: < n&#254;&#146;            > 10 6E FE 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021A92FE6020, 16 bytes long.
 Data: <&#232;m&#254;&#146;            > E8 6D FE 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021A92FDFA90, 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 0x0000021A92FE6890, 16 bytes long.
 Data: <&#192;m&#254;&#146;            > C0 6D FE 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021A92FDF8B0, 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 0x0000021A92FE6250, 16 bytes long.
 Data: < m&#254;&#146;            > 08 6D FE 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021A92FE6B60, 16 bytes long.
 Data: <&#224;l&#254;&#146;            > E0 6C FE 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021A92FE6B10, 16 bytes long.
 Data: <&#184;l&#254;&#146;            > B8 6C FE 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021A92FE5E40, 16 bytes long.
 Data: < l&#254;&#146;            > 90 6C FE 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021A92FE6AC0, 16 bytes long.
 Data: <hl&#254;&#146;            > 68 6C FE 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021A92FE5CB0, 16 bytes long.
 Data: <@l&#254;&#146;            > 40 6C FE 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021A92FE5DA0, 16 bytes long.
 Data: <&#176;U&#254;&#146;            > B0 55 FE 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021A92FE55B0, 40 bytes long.
 Data: <&#160;]&#254;&#146;    p&#163;&#201;&#148;    > A0 5D FE 92 1A 02 00 00 70 A3 C9 94 1A 02 00 00 
{267} normal block at 0x0000021A92FE6A70, 16 bytes long.
 Data: < l&#254;&#146;            > 20 6C FE 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021A92FE6200, 16 bytes long.
 Data: <&#248;k&#254;&#146;            > F8 6B FE 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021A92FE0450, 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 0x0000021A92FE6A20, 16 bytes long.
 Data: <&#208;k&#254;&#146;            > D0 6B FE 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021A92FE6BD0, 992 bytes long.
 Data: < j&#254;&#146;    P &#254;&#146;    > 20 6A FE 92 1A 02 00 00 50 04 FE 92 1A 02 00 00 
{99} normal block at 0x0000021A92FE0570, 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 0x0000021A92FDD670, 16 bytes long.
 Data: <p&#229;&#252;&#146;            > 70 E5 FC 92 1A 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000021A92FCE570, 40 bytes long.
 Data: <p&#214;&#253;&#146;    p &#254;&#146;    > 70 D6 FD 92 1A 02 00 00 70 05 FE 92 1A 02 00 00 
{76} normal block at 0x0000021A92FDDF80, 16 bytes long.
 Data: < &#234;! &#246;           > 80 EA 21 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000021A92FDD490, 16 bytes long.
 Data: <@&#233;! &#246;           > 40 E9 21 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000021A92FDD620, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 1E 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021A92FDDF30, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 1E 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021A92FDDE90, 16 bytes long.
 Data: <P   &#246;           > 50 04 1E 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021A92FDE2F0, 16 bytes long.
 Data: <0   &#246;           > 30 04 1E 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021A92FDE0C0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 1E 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021A92FDDB70, 16 bytes long.
 Data: <    &#246;           > 10 04 1E 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021A92FDDD00, 16 bytes long.
 Data: <p   &#246;           > 70 04 1E 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021A92FDDEE0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 1C 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra