Task 38582477

Name HIF2A_A14_A20_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND6664_0
Workunit 31546785
Created 13 Dec 2025, 5:43:30 UTC
Sent 13 Dec 2025, 5:43:31 UTC
Report deadline 18 Dec 2025, 5:43:31 UTC
Received 13 Dec 2025, 11:37:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549134
Run time 5 hours 51 min 20 sec
CPU time 5 hours 48 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,152.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 457.28 MB
Peak swap size 6.46 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:46:17 (18976): wrapper (7.9.26016): starting
23:46:17 (18976): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A20_0.pdb
QB_A14_A20_0.xml
QB_A14_A20_equil.pdb
QB_A14_A20.inpcrd
QB_A14_A20_input.yaml
QB_A14_A20_mdlambda.pdb
QB_A14_A20_min.pdb
QB_A14_A20_npt.pdb
QB_A14_A20.pdb
QB_A14_A20.prmtop
QB_A14_A20_sys.xml
QB_A14_A20_therm.pdb
run.bat
run.sh
23:46:18 (18976): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:46:18 (18976): 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
05:36:21 (18976): C:/Windows/system32/cmd.exe exited; CPU time 20883.000000
05:36:21 (18976): 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: 417160215 bytes.
Dumping objects ->
{3835310} normal block at 0x0000020B9AFAE120, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x0000020B9AFAED60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x0000020B9AFAEBA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x0000020B9AFAE5F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x0000020B9AFAEC80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x0000020B9C9FDF60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x0000020B9CA5FCB0, 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) : {3835221} normal block at 0x0000020B9AEC8AE0, 8 bytes long.
 Data: <  &#232;&#154;    > 00 00 E8 9A 0B 02 00 00 
{3834579} normal block at 0x0000020B9CA5F5D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000020B9AEC8FE0, 8 bytes long.
 Data: <0X&#170;&#156;    > 30 58 AA 9C 0B 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000020B9AED2260, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020B9AEBCE20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000020B9AED3570, 16 bytes long.
 Data: <&#168;X&#237;&#154;            > A8 58 ED 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020B9AED32F0, 16 bytes long.
 Data: < X&#237;&#154;            > 80 58 ED 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020B9AECDCC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000020B9AED37F0, 16 bytes long.
 Data: <XX&#237;&#154;            > 58 58 ED 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020B9AED32A0, 16 bytes long.
 Data: <0X&#237;&#154;            > 30 58 ED 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020B9AED3520, 16 bytes long.
 Data: < X&#237;&#154;            > 08 58 ED 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020B9AED3CF0, 16 bytes long.
 Data: <&#224;W&#237;&#154;            > E0 57 ED 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020B9AECF2D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000020B9AED3930, 16 bytes long.
 Data: <&#200;a&#235;&#154;            > C8 61 EB 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020B9AECD540, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000020B9AED34D0, 16 bytes long.
 Data: <&#160;a&#235;&#154;            > A0 61 EB 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020B9AED3ED0, 16 bytes long.
 Data: <xa&#235;&#154;            > 78 61 EB 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020B9AED3390, 16 bytes long.
 Data: <Pa&#235;&#154;            > 50 61 EB 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020B9AED3C00, 16 bytes long.
 Data: <(a&#235;&#154;            > 28 61 EB 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020B9AED3250, 16 bytes long.
 Data: < a&#235;&#154;            > 00 61 EB 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020B9AED37A0, 16 bytes long.
 Data: <&#216;`&#235;&#154;            > D8 60 EB 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020B9AECDB40, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{274} normal block at 0x0000020B9AED3BB0, 16 bytes long.
 Data: <&#176;`&#235;&#154;            > B0 60 EB 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020B9AEB60B0, 320 bytes long.
 Data: <&#176;;&#237;&#154;    @&#219;&#236;&#154;    > B0 3B ED 9A 0B 02 00 00 40 DB EC 9A 0B 02 00 00 
{272} normal block at 0x0000020B9AED3750, 16 bytes long.
 Data: <&#192;W&#237;&#154;            > C0 57 ED 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020B9AED3D40, 16 bytes long.
 Data: < W&#237;&#154;            > 98 57 ED 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020B9AECE140, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000020B9AED4060, 16 bytes long.
 Data: <pW&#237;&#154;            > 70 57 ED 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020B9AECE020, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000020B9AED3AC0, 16 bytes long.
 Data: <&#184;V&#237;&#154;            > B8 56 ED 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020B9AED36B0, 16 bytes long.
 Data: < V&#237;&#154;            > 90 56 ED 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020B9AED3CA0, 16 bytes long.
 Data: <hV&#237;&#154;            > 68 56 ED 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020B9AED3480, 16 bytes long.
 Data: <@V&#237;&#154;            > 40 56 ED 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020B9AED4100, 16 bytes long.
 Data: < V&#237;&#154;            > 18 56 ED 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020B9AED3DE0, 16 bytes long.
 Data: <&#240;U&#237;&#154;            > F0 55 ED 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020B9AED40B0, 16 bytes long.
 Data: <P&#246;&#236;&#154;            > 50 F6 EC 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020B9AECF650, 40 bytes long.
 Data: <&#176;@&#237;&#154;    `&#223;&#159;&#156;    > B0 40 ED 9A 0B 02 00 00 60 DF 9F 9C 0B 02 00 00 
{258} normal block at 0x0000020B9AED3430, 16 bytes long.
 Data: <&#208;U&#237;&#154;            > D0 55 ED 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020B9AED3E80, 16 bytes long.
 Data: <&#168;U&#237;&#154;            > A8 55 ED 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020B9AECDF00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000020B9AED3A20, 16 bytes long.
 Data: < U&#237;&#154;            > 80 55 ED 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020B9AED5580, 992 bytes long.
 Data: < :&#237;&#154;     &#223;&#236;&#154;    > 20 3A ED 9A 0B 02 00 00 00 DF EC 9A 0B 02 00 00 
{90} normal block at 0x0000020B9AECDBA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000020B9AEC9490, 16 bytes long.
 Data: <&#224;&#245;&#236;&#154;            > E0 F5 EC 9A 0B 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000020B9AECF5E0, 40 bytes long.
 Data: < &#148;&#236;&#154;    &#160;&#219;&#236;&#154;    > 90 94 EC 9A 0B 02 00 00 A0 DB EC 9A 0B 02 00 00 
{67} normal block at 0x0000020B9AEC8A90, 16 bytes long.
 Data: < &#234;" &#247;           > 80 EA 22 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020B9AEC8E00, 16 bytes long.
 Data: <@&#233;" &#247;           > 40 E9 22 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020B9AEC91C0, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 1F 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020B9AEC9300, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 1F 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020B9AEC85E0, 16 bytes long.
 Data: <P   &#247;           > 50 04 1F 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020B9AEC8C70, 16 bytes long.
 Data: <0   &#247;           > 30 04 1F 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020B9AEC92B0, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 1F 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020B9AEC8EF0, 16 bytes long.
 Data: <    &#247;           > 10 04 1F 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020B9AEC8B80, 16 bytes long.
 Data: <p   &#247;           > 70 04 1F 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020B9AEC9030, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 1D 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra