Task 38583734

Name HIF2A_A05_A35_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND5075_0
Workunit 31547798
Created 14 Dec 2025, 14:55:35 UTC
Sent 14 Dec 2025, 14:55:38 UTC
Report deadline 19 Dec 2025, 14:55:38 UTC
Received 17 Dec 2025, 17:10:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642631
Run time 9 hours 58 min 17 sec
CPU time 9 hours 58 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,240.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 433.98 MB
Peak swap size 6.41 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:59:14 (9816): wrapper (7.9.26016): starting
09:59:14 (9816): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A35_0.pdb
QB_A05_A35_0.xml
QB_A05_A35_equil.pdb
QB_A05_A35.inpcrd
QB_A05_A35_input.yaml
QB_A05_A35_mdlambda.pdb
QB_A05_A35_min.pdb
QB_A05_A35_npt.pdb
QB_A05_A35.pdb
QB_A05_A35.prmtop
QB_A05_A35_sys.xml
QB_A05_A35_therm.pdb
run.bat
run.sh
09:59:16 (9816): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:59:16 (9816): 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\13\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\13\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
19:55:32 (9816): C:/Windows/system32/cmd.exe exited; CPU time 35897.359375
19:55:32 (9816): 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: 502990761 bytes.
Dumping objects ->
{3835271} normal block at 0x000002D7EB2A7310, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000002D7EB2A74D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000002D7EB2A7460, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835238} normal block at 0x000002D7EB2A73F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000002D7E968AFB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835196} normal block at 0x000002D7EB2DB910, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000002D7EB33DA60, 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) : {3835182} normal block at 0x000002D7E9690320, 8 bytes long.
 Data: <   &#235;&#215;   > 00 00 07 EB D7 02 00 00 
{3834554} normal block at 0x000002D7EB33D900, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000002D7E96904B0, 8 bytes long.
 Data: < d*&#235;&#215;   > 00 64 2A EB D7 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000002D7E96909F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D7E9675BC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000002D7E9685D10, 16 bytes long.
 Data: <&#216; i&#233;&#215;           > D8 1E 69 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002D7E9685CC0, 16 bytes long.
 Data: <&#176; i&#233;&#215;           > B0 1E 69 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D7E968C240, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000002D7E9685C70, 16 bytes long.
 Data: <  i&#233;&#215;           > 88 1E 69 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D7E9686BC0, 16 bytes long.
 Data: <` i&#233;&#215;           > 60 1E 69 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D7E9686B20, 16 bytes long.
 Data: <8 i&#233;&#215;           > 38 1E 69 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D7E96867B0, 16 bytes long.
 Data: <  i&#233;&#215;           > 10 1E 69 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D7E968B020, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000002D7E9686850, 16 bytes long.
 Data: <X[g&#233;&#215;           > 58 5B 67 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D7E968C480, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000002D7E9686800, 16 bytes long.
 Data: <0[g&#233;&#215;           > 30 5B 67 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D7E9686760, 16 bytes long.
 Data: < [g&#233;&#215;           > 08 5B 67 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002D7E9686710, 16 bytes long.
 Data: <&#224;Zg&#233;&#215;           > E0 5A 67 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D7E96866C0, 16 bytes long.
 Data: <&#184;Zg&#233;&#215;           > B8 5A 67 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002D7E9690460, 16 bytes long.
 Data: < Zg&#233;&#215;           > 90 5A 67 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D7E96903C0, 16 bytes long.
 Data: <hZg&#233;&#215;           > 68 5A 67 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D7E968BFA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000002D7E96900F0, 16 bytes long.
 Data: <@Zg&#233;&#215;           > 40 5A 67 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D7E9675A40, 320 bytes long.
 Data: <&#240; i&#233;&#215;   &#160;&#191;h&#233;&#215;   > F0 00 69 E9 D7 02 00 00 A0 BF 68 E9 D7 02 00 00 
{267} normal block at 0x000002D7E9690370, 16 bytes long.
 Data: <&#240; i&#233;&#215;           > F0 1D 69 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D7E9690050, 16 bytes long.
 Data: <&#200; i&#233;&#215;           > C8 1D 69 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D7E968CA80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000002D7E96901E0, 16 bytes long.
 Data: <&#160; i&#233;&#215;           > A0 1D 69 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D7E968C720, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000002D7E9690000, 16 bytes long.
 Data: <&#232; i&#233;&#215;           > E8 1C 69 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D7E9690280, 16 bytes long.
 Data: <&#192; i&#233;&#215;           > C0 1C 69 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002D7E968FFB0, 16 bytes long.
 Data: <  i&#233;&#215;           > 98 1C 69 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D7E9690690, 16 bytes long.
 Data: <p i&#233;&#215;           > 70 1C 69 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002D7E96906E0, 16 bytes long.
 Data: <H i&#233;&#215;           > 48 1C 69 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002D7E9690640, 16 bytes long.
 Data: <  i&#233;&#215;           > 20 1C 69 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002D7E96902D0, 16 bytes long.
 Data: < &#176;h&#233;&#215;           > 90 B0 68 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002D7E968B090, 40 bytes long.
 Data: <&#208; i&#233;&#215;    &#185;-&#235;&#215;   > D0 02 69 E9 D7 02 00 00 10 B9 2D EB D7 02 00 00 
{253} normal block at 0x000002D7E9690230, 16 bytes long.
 Data: <  i&#233;&#215;           > 00 1C 69 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002D7E96905A0, 16 bytes long.
 Data: <&#216; i&#233;&#215;           > D8 1B 69 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002D7E968BEE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000002D7E96900A0, 16 bytes long.
 Data: <&#176; i&#233;&#215;           > B0 1B 69 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000002D7E9691BB0, 992 bytes long.
 Data: <&#160; i&#233;&#215;   &#224;&#190;h&#233;&#215;   > A0 00 69 E9 D7 02 00 00 E0 BE 68 E9 D7 02 00 00 
{85} normal block at 0x000002D7E968BE20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000002D7E96864E0, 16 bytes long.
 Data: <`&#174;h&#233;&#215;           > 60 AE 68 E9 D7 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002D7E968AE60, 40 bytes long.
 Data: <&#224;dh&#233;&#215;    &#190;h&#233;&#215;   > E0 64 68 E9 D7 02 00 00 20 BE 68 E9 D7 02 00 00 
{62} normal block at 0x000002D7E9686A80, 16 bytes long.
 Data: < &#234;&#198;&#130;&#246;           > 80 EA C6 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002D7E9686940, 16 bytes long.
 Data: <@&#233;&#198;&#130;&#246;           > 40 E9 C6 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002D7E9686080, 16 bytes long.
 Data: <&#248;W&#195;&#130;&#246;           > F8 57 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002D7E9686030, 16 bytes long.
 Data: <&#216;W&#195;&#130;&#246;           > D8 57 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002D7E96861C0, 16 bytes long.
 Data: <P &#195;&#130;&#246;           > 50 04 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002D7E9685D60, 16 bytes long.
 Data: <0 &#195;&#130;&#246;           > 30 04 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002D7E9685FE0, 16 bytes long.
 Data: <&#224; &#195;&#130;&#246;           > E0 02 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002D7E9685DB0, 16 bytes long.
 Data: <  &#195;&#130;&#246;           > 10 04 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002D7E9686490, 16 bytes long.
 Data: <p &#195;&#130;&#246;           > 70 04 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002D7E9685F40, 16 bytes long.
 Data: < &#192;&#193;&#130;&#246;           > 18 C0 C1 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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