Task 38582729

Name HIF2A_A39_A28_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND9482_0
Workunit 31546995
Created 13 Dec 2025, 10:37:39 UTC
Sent 13 Dec 2025, 10:37:44 UTC
Report deadline 18 Dec 2025, 10:37:44 UTC
Received 13 Dec 2025, 13:06:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627914
Run time 2 hours 21 min 43 sec
CPU time 2 hours 21 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,059.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 496.40 MB
Peak swap size 12.80 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:48:07 (55488): wrapper (7.9.26016): starting
05:48:07 (55488): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A28_0.pdb
QB_A39_A28_0.xml
QB_A39_A28_equil.pdb
QB_A39_A28.inpcrd
QB_A39_A28_input.yaml
QB_A39_A28_mdlambda.pdb
QB_A39_A28_min.pdb
QB_A39_A28_npt.pdb
QB_A39_A28.pdb
QB_A39_A28.prmtop
QB_A39_A28_sys.xml
QB_A39_A28_therm.pdb
run.bat
run.sh
05:48:08 (55488): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:48:08 (55488): 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
08:06:04 (55488): C:/Windows/system32/cmd.exe exited; CPU time 8503.562500
08:06:04 (55488): 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: 237992115 bytes.
Dumping objects ->
{3835588} normal block at 0x000002A3BFD0E350, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x000002A3BDEF6480, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835566} normal block at 0x000002A3BDEF6410, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835555} normal block at 0x000002A3BDEF63A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000002A3BDEF61E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835513} normal block at 0x000002A3BFD55C10, 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) : {3835500} normal block at 0x000002A3BDEEE500, 8 bytes long.
 Data: <  K&#190;&#163;   > 00 00 4B BE A3 02 00 00 
{3833963} normal block at 0x000002A3BDEEEA50, 8 bytes long.
 Data: <&#208;&#216;&#237;&#189;&#163;   > D0 D8 ED BD A3 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002A3BDEE1FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002A3BDEE3020, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002A3BDEF6CA0, 16 bytes long.
 Data: <8z&#239;&#189;&#163;           > 38 7A EF BD A3 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A3BDEF7420, 16 bytes long.
 Data: < z&#239;&#189;&#163;           > 10 7A EF BD A3 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A3BDEF1E60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002A3BDEF7010, 16 bytes long.
 Data: <&#232;y&#239;&#189;&#163;           > E8 79 EF BD A3 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A3BDEF6F20, 16 bytes long.
 Data: <&#192;y&#239;&#189;&#163;           > C0 79 EF BD A3 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A3BDEF67F0, 16 bytes long.
 Data: < y&#239;&#189;&#163;           > 98 79 EF BD A3 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A3BDEF6ED0, 16 bytes long.
 Data: <py&#239;&#189;&#163;           > 70 79 EF BD A3 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A3BDEF65D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002A3BDEF7060, 16 bytes long.
 Data: <&#232; &#238;&#189;&#163;           > E8 1A EE BD A3 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A3BDEF2580, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002A3BDEF6E30, 16 bytes long.
 Data: <&#192; &#238;&#189;&#163;           > C0 1A EE BD A3 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A3BDEF6C50, 16 bytes long.
 Data: <  &#238;&#189;&#163;           > 98 1A EE BD A3 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A3BDEF7380, 16 bytes long.
 Data: <p &#238;&#189;&#163;           > 70 1A EE BD A3 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A3BDEF6C00, 16 bytes long.
 Data: <H &#238;&#189;&#163;           > 48 1A EE BD A3 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A3BDEF72E0, 16 bytes long.
 Data: <  &#238;&#189;&#163;           > 20 1A EE BD A3 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A3BDEF69D0, 16 bytes long.
 Data: <&#248; &#238;&#189;&#163;           > F8 19 EE BD A3 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A3BDEF1C80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002A3BDEF6B60, 16 bytes long.
 Data: <&#208; &#238;&#189;&#163;           > D0 19 EE BD A3 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A3BDEE19D0, 320 bytes long.
 Data: <`k&#239;&#189;&#163;     &#239;&#189;&#163;   > 60 6B EF BD A3 02 00 00 80 1C EF BD A3 02 00 00 
{277} normal block at 0x000002A3BDEF6B10, 16 bytes long.
 Data: <Py&#239;&#189;&#163;           > 50 79 EF BD A3 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A3BDEF6F70, 16 bytes long.
 Data: <(y&#239;&#189;&#163;           > 28 79 EF BD A3 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A3BDEF1E00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002A3BDEF76A0, 16 bytes long.
 Data: < y&#239;&#189;&#163;           > 00 79 EF BD A3 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A3BDEF2340, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002A3BDEF73D0, 16 bytes long.
 Data: <Hx&#239;&#189;&#163;           > 48 78 EF BD A3 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A3BDEF7330, 16 bytes long.
 Data: < x&#239;&#189;&#163;           > 20 78 EF BD A3 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A3BDEF6DE0, 16 bytes long.
 Data: <&#248;w&#239;&#189;&#163;           > F8 77 EF BD A3 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A3BDEF6FC0, 16 bytes long.
 Data: <&#208;w&#239;&#189;&#163;           > D0 77 EF BD A3 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A3BDEF74C0, 16 bytes long.
 Data: <&#168;w&#239;&#189;&#163;           > A8 77 EF BD A3 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A3BDEF7650, 16 bytes long.
 Data: < w&#239;&#189;&#163;           > 80 77 EF BD A3 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A3BDEF6D90, 16 bytes long.
 Data: <`e&#239;&#189;&#163;           > 60 65 EF BD A3 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A3BDEF6560, 40 bytes long.
 Data: < m&#239;&#189;&#163;    \&#213;&#191;&#163;   > 90 6D EF BD A3 02 00 00 10 5C D5 BF A3 02 00 00 
{263} normal block at 0x000002A3BDEF7240, 16 bytes long.
 Data: <`w&#239;&#189;&#163;           > 60 77 EF BD A3 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A3BDEF6D40, 16 bytes long.
 Data: <8w&#239;&#189;&#163;           > 38 77 EF BD A3 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A3BDEF2AC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002A3BDEF7600, 16 bytes long.
 Data: < w&#239;&#189;&#163;           > 10 77 EF BD A3 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A3BDEF7710, 992 bytes long.
 Data: < v&#239;&#189;&#163;   &#192;*&#239;&#189;&#163;   > 00 76 EF BD A3 02 00 00 C0 2A EF BD A3 02 00 00 
{95} normal block at 0x000002A3BDEF1CE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002A3BDEEDF10, 16 bytes long.
 Data: <@&#200;&#237;&#189;&#163;           > 40 C8 ED BD A3 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002A3BDEDC840, 40 bytes long.
 Data: < &#223;&#238;&#189;&#163;   &#224; &#239;&#189;&#163;   > 10 DF EE BD A3 02 00 00 E0 1C EF BD A3 02 00 00 
{72} normal block at 0x000002A3BDEEE780, 16 bytes long.
 Data: < &#234;&#210;l&#246;           > 80 EA D2 6C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A3BDEEE4B0, 16 bytes long.
 Data: <@&#233;&#210;l&#246;           > 40 E9 D2 6C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A3BDEEEDC0, 16 bytes long.
 Data: <&#248;W&#207;l&#246;           > F8 57 CF 6C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A3BDEEED70, 16 bytes long.
 Data: <&#216;W&#207;l&#246;           > D8 57 CF 6C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A3BDEEEAF0, 16 bytes long.
 Data: <P &#207;l&#246;           > 50 04 CF 6C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A3BDEEDE70, 16 bytes long.
 Data: <0 &#207;l&#246;           > 30 04 CF 6C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A3BDEEEB40, 16 bytes long.
 Data: <&#224; &#207;l&#246;           > E0 02 CF 6C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A3BDEEED20, 16 bytes long.
 Data: <  &#207;l&#246;           > 10 04 CF 6C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A3BDEEECD0, 16 bytes long.
 Data: <p &#207;l&#246;           > 70 04 CF 6C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A3BDEEE730, 16 bytes long.
 Data: < &#192;&#205;l&#246;           > 18 C0 CD 6C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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