Task 38581429

Name HIF2A_A24_A11_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND1271_0
Workunit 31545952
Created 12 Dec 2025, 10:47:59 UTC
Sent 12 Dec 2025, 10:48:07 UTC
Report deadline 17 Dec 2025, 10:48:07 UTC
Received 12 Dec 2025, 17:36:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 626120
Run time 3 hours 17 min 39 sec
CPU time 3 hours 3 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,961.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 469.79 MB
Peak swap size 6.49 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:18:05 (8632): wrapper (7.9.26016): starting
08:18:05 (8632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A11_0.pdb
QB_A24_A11_0.xml
QB_A24_A11_equil.pdb
QB_A24_A11.inpcrd
QB_A24_A11_input.yaml
QB_A24_A11_mdlambda.pdb
QB_A24_A11_min.pdb
QB_A24_A11_npt.pdb
QB_A24_A11.pdb
QB_A24_A11.prmtop
QB_A24_A11_sys.xml
QB_A24_A11_therm.pdb
run.bat
run.sh
08:18:06 (8632): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:18:06 (8632): 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\17\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\17\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
11:34:56 (8632): C:/Windows/system32/cmd.exe exited; CPU time 11031.968750
11:34:56 (8632): 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: 195050501 bytes.
Dumping objects ->
{3835514} normal block at 0x000001F51012B4A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000001F50E3848C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835492} normal block at 0x000001F50E384850, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835481} normal block at 0x000001F50E3847E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x000001F50E384700, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835439} normal block at 0x000001F51011C000, 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) : {3835426} normal block at 0x000001F50E37D710, 8 bytes long.
 Data: <  &#133; &#245;   > 00 00 85 0E F5 01 00 00 
{3833957} normal block at 0x000001F50E37DA80, 8 bytes long.
 Data: < &#213;6 &#245;   > 20 D5 36 0E F5 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F50E370F50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F50E371CD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001F50E385610, 16 bytes long.
 Data: < e8 &#245;           > 88 65 38 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F50E385390, 16 bytes long.
 Data: <`e8 &#245;           > 60 65 38 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F50E380D70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001F50E385750, 16 bytes long.
 Data: <8e8 &#245;           > 38 65 38 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F50E385480, 16 bytes long.
 Data: < e8 &#245;           > 10 65 38 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F50E3854D0, 16 bytes long.
 Data: <&#232;d8 &#245;           > E8 64 38 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F50E385ED0, 16 bytes long.
 Data: <&#192;d8 &#245;           > C0 64 38 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F50E384A80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001F50E385E80, 16 bytes long.
 Data: <&#216;&#178;6 &#245;           > D8 B2 36 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F50E380E90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001F50E385CF0, 16 bytes long.
 Data: <&#176;&#178;6 &#245;           > B0 B2 36 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F50E385700, 16 bytes long.
 Data: < &#178;6 &#245;           > 88 B2 36 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F50E385E30, 16 bytes long.
 Data: <`&#178;6 &#245;           > 60 B2 36 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F50E385930, 16 bytes long.
 Data: <8&#178;6 &#245;           > 38 B2 36 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F50E385520, 16 bytes long.
 Data: < &#178;6 &#245;           > 10 B2 36 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F50E385DE0, 16 bytes long.
 Data: <&#232;&#177;6 &#245;           > E8 B1 36 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F50E381670, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001F50E385F70, 16 bytes long.
 Data: <&#192;&#177;6 &#245;           > C0 B1 36 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F50E36B1C0, 320 bytes long.
 Data: <p_8 &#245;   p 8 &#245;   > 70 5F 38 0E F5 01 00 00 70 16 38 0E F5 01 00 00 
{274} normal block at 0x000001F50E385D90, 16 bytes long.
 Data: <&#160;d8 &#245;           > A0 64 38 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F50E385B10, 16 bytes long.
 Data: <xd8 &#245;           > 78 64 38 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F50E380770, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001F50E385430, 16 bytes long.
 Data: <Pd8 &#245;           > 50 64 38 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F50E381310, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001F50E386150, 16 bytes long.
 Data: < c8 &#245;           > 98 63 38 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F50E3858E0, 16 bytes long.
 Data: <pc8 &#245;           > 70 63 38 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F50E385A70, 16 bytes long.
 Data: <Hc8 &#245;           > 48 63 38 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F50E3861F0, 16 bytes long.
 Data: < c8 &#245;           > 20 63 38 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F50E385570, 16 bytes long.
 Data: <&#248;b8 &#245;           > F8 62 38 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F50E3859D0, 16 bytes long.
 Data: <&#208;b8 &#245;           > D0 62 38 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F50E385340, 16 bytes long.
 Data: <&#160;I8 &#245;           > A0 49 38 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F50E3849A0, 40 bytes long.
 Data: <@S8 &#245;    &#192;  &#245;   > 40 53 38 0E F5 01 00 00 00 C0 11 10 F5 01 00 00 
{260} normal block at 0x000001F50E385C50, 16 bytes long.
 Data: <&#176;b8 &#245;           > B0 62 38 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F50E3861A0, 16 bytes long.
 Data: < b8 &#245;           > 88 62 38 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F50E3814F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001F50E385AC0, 16 bytes long.
 Data: <`b8 &#245;           > 60 62 38 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F50E386260, 992 bytes long.
 Data: <&#192;Z8 &#245;   &#240; 8 &#245;   > C0 5A 38 0E F5 01 00 00 F0 14 38 0E F5 01 00 00 
{92} normal block at 0x000001F50E381250, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001F50E37D120, 16 bytes long.
 Data: <&#160; 8 &#245;           > A0 06 38 0E F5 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F50E3806A0, 40 bytes long.
 Data: < &#209;7 &#245;   P 8 &#245;   > 20 D1 37 0E F5 01 00 00 50 12 38 0E F5 01 00 00 
{69} normal block at 0x000001F50E37D0D0, 16 bytes long.
 Data: < &#234;&#191; &#247;           > 80 EA BF 12 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F50E37D210, 16 bytes long.
 Data: <@&#233;&#191; &#247;           > 40 E9 BF 12 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F50E37D580, 16 bytes long.
 Data: <&#248;W&#188; &#247;           > F8 57 BC 12 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F50E37D9E0, 16 bytes long.
 Data: <&#216;W&#188; &#247;           > D8 57 BC 12 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F50E37D4E0, 16 bytes long.
 Data: <P &#188; &#247;           > 50 04 BC 12 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F50E37D080, 16 bytes long.
 Data: <0 &#188; &#247;           > 30 04 BC 12 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F50E37DBC0, 16 bytes long.
 Data: <&#224; &#188; &#247;           > E0 02 BC 12 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F50E37D440, 16 bytes long.
 Data: <  &#188; &#247;           > 10 04 BC 12 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F50E37D620, 16 bytes long.
 Data: <p &#188; &#247;           > 70 04 BC 12 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F50E37DD00, 16 bytes long.
 Data: < &#192;&#186; &#247;           > 18 C0 BA 12 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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