Task 38582762

Name HIF2A_A32_A06_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND4377_0
Workunit 31547024
Created 13 Dec 2025, 11:20:57 UTC
Sent 13 Dec 2025, 11:21:04 UTC
Report deadline 18 Dec 2025, 11:21:04 UTC
Received 14 Dec 2025, 0:30:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 2 hours 2 min 18 sec
CPU time 1 hours 58 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 477.72 MB
Peak swap size 6.54 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:26:58 (58060): wrapper (7.9.26016): starting
14:26:58 (58060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A06_0.pdb
QB_A32_A06_0.xml
QB_A32_A06_equil.pdb
QB_A32_A06.inpcrd
QB_A32_A06_input.yaml
QB_A32_A06_mdlambda.pdb
QB_A32_A06_min.pdb
QB_A32_A06_npt.pdb
QB_A32_A06.pdb
QB_A32_A06.prmtop
QB_A32_A06_sys.xml
QB_A32_A06_therm.pdb
run.bat
run.sh
14:26:59 (58060): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:26:59 (58060): 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\2\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\2\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
16:28:41 (58060): C:/Windows/system32/cmd.exe exited; CPU time 7111.578125
16:28:41 (58060): 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: 195221171 bytes.
Dumping objects ->
{3835621} normal block at 0x000002351C7B9580, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835610} normal block at 0x000002351AAE56D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835599} normal block at 0x000002351AAE5660, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835588} normal block at 0x000002351AAE5740, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x000002351AAE55F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835546} normal block at 0x000002351C764940, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x000002351C77EF80, 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) : {3835532} normal block at 0x000002351AADD620, 8 bytes long.
 Data: <  &#243; 5   > 00 00 F3 1A 35 02 00 00 
{3834725} normal block at 0x000002351C77F660, 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 0x000002351AADDCB0, 8 bytes long.
 Data: < Z  5   > 80 5A 7F 1C 35 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002351AAD2650, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002351AACEB60, 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 0x000002351AAE6DD0, 16 bytes long.
 Data: <hq&#174; 5           > 68 71 AE 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002351AAE6CE0, 16 bytes long.
 Data: <@q&#174; 5           > 40 71 AE 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002351AAE04B0, 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 0x000002351AAE67E0, 16 bytes long.
 Data: < q&#174; 5           > 18 71 AE 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002351AAE6B50, 16 bytes long.
 Data: <&#240;p&#174; 5           > F0 70 AE 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002351AAE6650, 16 bytes long.
 Data: <&#200;p&#174; 5           > C8 70 AE 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002351AAE6BA0, 16 bytes long.
 Data: <&#160;p&#174; 5           > A0 70 AE 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002351AAE5900, 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 0x000002351AAE6C90, 16 bytes long.
 Data: <&#232;+&#173; 5           > E8 2B AD 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002351AADFA90, 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 0x000002351AAE6060, 16 bytes long.
 Data: <&#192;+&#173; 5           > C0 2B AD 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002351AAE6A10, 16 bytes long.
 Data: < +&#173; 5           > 98 2B AD 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002351AAE6AB0, 16 bytes long.
 Data: <p+&#173; 5           > 70 2B AD 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002351AAE6C40, 16 bytes long.
 Data: <H+&#173; 5           > 48 2B AD 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002351AAE6600, 16 bytes long.
 Data: < +&#173; 5           > 20 2B AD 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002351AAE6380, 16 bytes long.
 Data: <&#248;*&#173; 5           > F8 2A AD 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002351AAE0810, 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 0x000002351AAE6970, 16 bytes long.
 Data: <&#208;*&#173; 5           > D0 2A AD 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002351AAD2AD0, 320 bytes long.
 Data: <pi&#174; 5     &#174; 5   > 70 69 AE 1A 35 02 00 00 10 08 AE 1A 35 02 00 00 
{279} normal block at 0x000002351AAE6D30, 16 bytes long.
 Data: < p&#174; 5           > 80 70 AE 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002351AAE5F20, 16 bytes long.
 Data: <Xp&#174; 5           > 58 70 AE 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002351AAE01B0, 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 0x000002351AAE69C0, 16 bytes long.
 Data: <0p&#174; 5           > 30 70 AE 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002351AADFF70, 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 0x000002351AAE6560, 16 bytes long.
 Data: <xo&#174; 5           > 78 6F AE 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002351AAE6920, 16 bytes long.
 Data: <Po&#174; 5           > 50 6F AE 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002351AAE6BF0, 16 bytes long.
 Data: <(o&#174; 5           > 28 6F AE 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002351AAE6290, 16 bytes long.
 Data: < o&#174; 5           > 00 6F AE 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002351AAE6510, 16 bytes long.
 Data: <&#216;n&#174; 5           > D8 6E AE 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002351AAE6D80, 16 bytes long.
 Data: <&#176;n&#174; 5           > B0 6E AE 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002351AAE6790, 16 bytes long.
 Data: <pR&#174; 5           > 70 52 AE 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002351AAE5270, 40 bytes long.
 Data: < g&#174; 5   @Iv 5   > 90 67 AE 1A 35 02 00 00 40 49 76 1C 35 02 00 00 
{265} normal block at 0x000002351AAE64C0, 16 bytes long.
 Data: < n&#174; 5           > 90 6E AE 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002351AAE65B0, 16 bytes long.
 Data: <hn&#174; 5           > 68 6E AE 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002351AADFA30, 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 0x000002351AAE63D0, 16 bytes long.
 Data: <@n&#174; 5           > 40 6E AE 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002351AAE6E40, 992 bytes long.
 Data: <&#208;c&#174; 5   0&#250;&#173; 5   > D0 63 AE 1A 35 02 00 00 30 FA AD 1A 35 02 00 00 
{97} normal block at 0x000002351AADFEB0, 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 0x000002351AADDE90, 16 bytes long.
 Data: <P&#217;&#172; 5           > 50 D9 AC 1A 35 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002351AACD950, 40 bytes long.
 Data: < &#222;&#173; 5   &#176;&#254;&#173; 5   > 90 DE AD 1A 35 02 00 00 B0 FE AD 1A 35 02 00 00 
{74} normal block at 0x000002351AADE3E0, 16 bytes long.
 Data: < &#234; F&#246;           > 80 EA 15 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002351AADE570, 16 bytes long.
 Data: <@&#233; F&#246;           > 40 E9 15 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002351AADDAD0, 16 bytes long.
 Data: <&#248;W F&#246;           > F8 57 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002351AADDA80, 16 bytes long.
 Data: <&#216;W F&#246;           > D8 57 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002351AADE160, 16 bytes long.
 Data: <P  F&#246;           > 50 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002351AADE520, 16 bytes long.
 Data: <0  F&#246;           > 30 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002351AADE1B0, 16 bytes long.
 Data: <&#224;  F&#246;           > E0 02 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002351AADDE40, 16 bytes long.
 Data: <   F&#246;           > 10 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002351AADD670, 16 bytes long.
 Data: <p  F&#246;           > 70 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002351AADE0C0, 16 bytes long.
 Data: < &#192; F&#246;           > 18 C0 10 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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