Task 38583699

Name HIF2A_A08_A36_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND2099_0
Workunit 31547766
Created 14 Dec 2025, 13:30:59 UTC
Sent 14 Dec 2025, 13:31:00 UTC
Report deadline 19 Dec 2025, 13:31:00 UTC
Received 14 Dec 2025, 20:04:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648092
Run time 1 hours 53 min 10 sec
CPU time 1 hours 53 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,706.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 489.86 MB
Peak swap size 12.60 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:06:46 (8912): wrapper (7.9.26016): starting
12:06:46 (8912): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A36_0.pdb
QB_A08_A36_0.xml
QB_A08_A36_equil.pdb
QB_A08_A36.inpcrd
QB_A08_A36_input.yaml
QB_A08_A36_mdlambda.pdb
QB_A08_A36_min.pdb
QB_A08_A36_npt.pdb
QB_A08_A36.pdb
QB_A08_A36.prmtop
QB_A08_A36_sys.xml
QB_A08_A36_therm.pdb
run.bat
run.sh
12:06:47 (8912): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:06:47 (8912): 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
13:57:30 (8912): C:/Windows/system32/cmd.exe exited; CPU time 6790.234375
13:57:30 (8912): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 96325659 bytes.
Dumping objects ->
{3835566} normal block at 0x0000018434293450, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x00000184342937D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x00000184342934C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x0000018434293AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x0000018434293610, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x0000018436099CC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000001843427E290, 235 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) : {3835477} normal block at 0x000001843428C9B0, 8 bytes long.
 Data: <   4&#132;   > 00 00 90 34 84 01 00 00 
{3834701} normal block at 0x000001843427E160, 235 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 0x000001843428D130, 8 bytes long.
 Data: < & 6&#132;   > 20 26 12 36 84 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000018434280F90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001843427BEE0, 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 0x00000184342946E0, 16 bytes long.
 Data: < V)4&#132;           > 98 56 29 34 84 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018434294E60, 16 bytes long.
 Data: <pV)4&#132;           > 70 56 29 34 84 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000184342900F0, 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 0x0000018434294690, 16 bytes long.
 Data: <HV)4&#132;           > 48 56 29 34 84 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018434294A50, 16 bytes long.
 Data: < V)4&#132;           > 20 56 29 34 84 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018434294140, 16 bytes long.
 Data: <&#248;U)4&#132;           > F8 55 29 34 84 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018434294C30, 16 bytes long.
 Data: <&#208;U)4&#132;           > D0 55 29 34 84 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018434280D80, 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 0x0000018434294E10, 16 bytes long.
 Data: <  (4&#132;           > 18 0D 28 34 84 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018434290630, 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 0x0000018434294820, 16 bytes long.
 Data: <&#240; (4&#132;           > F0 0C 28 34 84 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018434294640, 16 bytes long.
 Data: <&#200; (4&#132;           > C8 0C 28 34 84 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018434294B40, 16 bytes long.
 Data: <&#160; (4&#132;           > A0 0C 28 34 84 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000184342945F0, 16 bytes long.
 Data: <x (4&#132;           > 78 0C 28 34 84 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000184342943C0, 16 bytes long.
 Data: <P (4&#132;           > 50 0C 28 34 84 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018434294730, 16 bytes long.
 Data: <( (4&#132;           > 28 0C 28 34 84 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018434290870, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000018434294370, 16 bytes long.
 Data: <  (4&#132;           > 00 0C 28 34 84 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018434280C00, 320 bytes long.
 Data: <pC)4&#132;   p )4&#132;   > 70 43 29 34 84 01 00 00 70 08 29 34 84 01 00 00 
{272} normal block at 0x00000184342940F0, 16 bytes long.
 Data: <&#176;U)4&#132;           > B0 55 29 34 84 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018434294F00, 16 bytes long.
 Data: < U)4&#132;           > 88 55 29 34 84 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018434290570, 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 0x0000018434294AF0, 16 bytes long.
 Data: <`U)4&#132;           > 60 55 29 34 84 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018434290810, 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 0x0000018434294D70, 16 bytes long.
 Data: <&#168;T)4&#132;           > A8 54 29 34 84 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018434294D20, 16 bytes long.
 Data: < T)4&#132;           > 80 54 29 34 84 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018434294BE0, 16 bytes long.
 Data: <XT)4&#132;           > 58 54 29 34 84 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018434294960, 16 bytes long.
 Data: <0T)4&#132;           > 30 54 29 34 84 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000184342948C0, 16 bytes long.
 Data: < T)4&#132;           > 08 54 29 34 84 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000184342945A0, 16 bytes long.
 Data: <&#224;S)4&#132;           > E0 53 29 34 84 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000184342947D0, 16 bytes long.
 Data: < &#209;'4&#132;           > 80 D1 27 34 84 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001843427D180, 40 bytes long.
 Data: <&#208;G)4&#132;   &#192;&#156;	6&#132;   > D0 47 29 34 84 01 00 00 C0 9C 09 36 84 01 00 00 
{258} normal block at 0x0000018434294550, 16 bytes long.
 Data: <&#192;S)4&#132;           > C0 53 29 34 84 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018434294CD0, 16 bytes long.
 Data: < S)4&#132;           > 98 53 29 34 84 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001843428FD30, 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 0x0000018434294B90, 16 bytes long.
 Data: <pS)4&#132;           > 70 53 29 34 84 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000018434295370, 992 bytes long.
 Data: < K)4&#132;   0&#253;(4&#132;   > 90 4B 29 34 84 01 00 00 30 FD 28 34 84 01 00 00 
{90} normal block at 0x000001843428FEB0, 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 0x000001843428C960, 16 bytes long.
 Data: < &#181;'4&#132;           > 20 B5 27 34 84 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001843427B520, 40 bytes long.
 Data: <`&#201;(4&#132;   &#176;&#254;(4&#132;   > 60 C9 28 34 84 01 00 00 B0 FE 28 34 84 01 00 00 
{67} normal block at 0x000001843428C8C0, 16 bytes long.
 Data: < &#234;}6&#247;           > 80 EA 7D 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001843428CEB0, 16 bytes long.
 Data: <@&#233;}6&#247;           > 40 E9 7D 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001843428C690, 16 bytes long.
 Data: <&#248;Wz6&#247;           > F8 57 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001843428D310, 16 bytes long.
 Data: <&#216;Wz6&#247;           > D8 57 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001843428C640, 16 bytes long.
 Data: <P z6&#247;           > 50 04 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001843428CC80, 16 bytes long.
 Data: <0 z6&#247;           > 30 04 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001843428D4F0, 16 bytes long.
 Data: <&#224; z6&#247;           > E0 02 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001843428D2C0, 16 bytes long.
 Data: <  z6&#247;           > 10 04 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001843428C7D0, 16 bytes long.
 Data: <p z6&#247;           > 70 04 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001843428CFF0, 16 bytes long.
 Data: < &#192;x6&#247;           > 18 C0 78 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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