Task 38582009

Name HIF2A_A41_A42_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND1022_0
Workunit 31546384
Created 12 Dec 2025, 19:02:26 UTC
Sent 12 Dec 2025, 19:02:28 UTC
Report deadline 17 Dec 2025, 19:02:28 UTC
Received 14 Dec 2025, 12:31:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 457130
Run time 5 hours 5 min 50 sec
CPU time 5 hours 4 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,333.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 460.93 MB
Peak swap size 9.47 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:14:30 (13808): wrapper (7.9.26016): starting
07:14:30 (13808): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A42_0.pdb
QB_A41_A42_0.xml
QB_A41_A42_equil.pdb
QB_A41_A42.inpcrd
QB_A41_A42_input.yaml
QB_A41_A42_mdlambda.pdb
QB_A41_A42_min.pdb
QB_A41_A42_npt.pdb
QB_A41_A42.pdb
QB_A41_A42.prmtop
QB_A41_A42_sys.xml
QB_A41_A42_therm.pdb
run.bat
run.sh
07:14:31 (13808): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:14:31 (13808): 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:\BOINC7.6data\slots\15\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:\BOINC7.6data\slots\15\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
12:19:16 (13808): C:/Windows/system32/cmd.exe exited; CPU time 18258.296875
12:19:16 (13808): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 274909319 bytes.
Dumping objects ->
{3835315} normal block at 0x000001F50F850CA0, 48 bytes long.
 Data: <PATH=C:\BOINC7.6> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 37 2E 36 
{3835304} normal block at 0x000001F50F994410, 32 bytes long.
 Data: <HOME=C:\BOINC7.6> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 37 2E 36 
{3835293} normal block at 0x000001F50F994B30, 32 bytes long.
 Data: <TMP=C:\BOINC7.6d> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 37 2E 36 64 
{3835282} normal block at 0x000001F50F994350, 32 bytes long.
 Data: <TEMP=C:\BOINC7.6> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 37 2E 36 
{3835271} normal block at 0x000001F50F9945F0, 32 bytes long.
 Data: <TMPDIR=C:\BOINC7> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 37 
{3835240} normal block at 0x000001F50F851410, 48 bytes long.
 Data: <PATH=C:\BOINC7.6> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 37 2E 36 
{3835229} normal block at 0x000001F50F8F3060, 180 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) : {3835226} normal block at 0x000001F50DCD6810, 8 bytes long.
 Data: <  &#197; &#245;   > 00 00 C5 0D F5 01 00 00 
{3834584} normal block at 0x000001F50F8F2250, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001F50DCD6C70, 8 bytes long.
 Data: <&#208;M&#133; &#245;   > D0 4D 85 0F F5 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001F50DCE1530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F50DCC5EE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001F50DCE2C00, 16 bytes long.
 Data: <h;&#206; &#245;           > 68 3B CE 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F50DCE2930, 16 bytes long.
 Data: <@;&#206; &#245;           > 40 3B CE 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F50DCDD570, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001F50DCE2B10, 16 bytes long.
 Data: < ;&#206; &#245;           > 18 3B CE 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F50DCE27F0, 16 bytes long.
 Data: <&#240;:&#206; &#245;           > F0 3A CE 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F50DCE2E30, 16 bytes long.
 Data: <&#200;:&#206; &#245;           > C8 3A CE 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F50DCE2DE0, 16 bytes long.
 Data: <&#160;:&#206; &#245;           > A0 3A CE 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F50DCDB910, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001F50DCE3060, 16 bytes long.
 Data: <x^&#204; &#245;           > 78 5E CC 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F50DCDD0F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001F50DCE27A0, 16 bytes long.
 Data: <P^&#204; &#245;           > 50 5E CC 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F50DCE2700, 16 bytes long.
 Data: <(^&#204; &#245;           > 28 5E CC 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F50DCE2CA0, 16 bytes long.
 Data: < ^&#204; &#245;           > 00 5E CC 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F50DCE31A0, 16 bytes long.
 Data: <&#216;]&#204; &#245;           > D8 5D CC 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F50DCE2D90, 16 bytes long.
 Data: <&#176;]&#204; &#245;           > B0 5D CC 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F50DCE2660, 16 bytes long.
 Data: < ]&#204; &#245;           > 88 5D CC 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F50DCDD030, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001F50DCE2890, 16 bytes long.
 Data: <`]&#204; &#245;           > 60 5D CC 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F50DCC5D60, 320 bytes long.
 Data: < (&#206; &#245;   0&#208;&#205; &#245;   > 90 28 CE 0D F5 01 00 00 30 D0 CD 0D F5 01 00 00 
{273} normal block at 0x000001F50DCE2F70, 16 bytes long.
 Data: < :&#206; &#245;           > 80 3A CE 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F50DCE33D0, 16 bytes long.
 Data: <X:&#206; &#245;           > 58 3A CE 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F50DCDD9F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001F50DCE2B60, 16 bytes long.
 Data: <0:&#206; &#245;           > 30 3A CE 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F50DCDDB70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001F50DCE2D40, 16 bytes long.
 Data: <x9&#206; &#245;           > 78 39 CE 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F50DCE25C0, 16 bytes long.
 Data: <P9&#206; &#245;           > 50 39 CE 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F50DCE2520, 16 bytes long.
 Data: <(9&#206; &#245;           > 28 39 CE 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F50DCE3150, 16 bytes long.
 Data: < 9&#206; &#245;           > 00 39 CE 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F50DCE2A70, 16 bytes long.
 Data: <&#216;8&#206; &#245;           > D8 38 CE 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F50DCE2AC0, 16 bytes long.
 Data: <&#176;8&#206; &#245;           > B0 38 CE 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F50DCE2E80, 16 bytes long.
 Data: < &#181;&#205; &#245;           > 90 B5 CD 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F50DCDB590, 40 bytes long.
 Data: < .&#206; &#245;     &#133; &#245;   > 80 2E CE 0D F5 01 00 00 10 14 85 0F F5 01 00 00 
{259} normal block at 0x000001F50DCE30B0, 16 bytes long.
 Data: < 8&#206; &#245;           > 90 38 CE 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F50DCE2570, 16 bytes long.
 Data: <h8&#206; &#245;           > 68 38 CE 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F50DCDD810, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001F50DCE3290, 16 bytes long.
 Data: <@8&#206; &#245;           > 40 38 CE 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F50DCE3840, 992 bytes long.
 Data: < 2&#206; &#245;    &#216;&#205; &#245;   > 90 32 CE 0D F5 01 00 00 10 D8 CD 0D F5 01 00 00 
{91} normal block at 0x000001F50DCDCF10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001F50DCD6D10, 16 bytes long.
 Data: <&#192;&#183;&#205; &#245;           > C0 B7 CD 0D F5 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001F50DCDB7C0, 40 bytes long.
 Data: < m&#205; &#245;    &#207;&#205; &#245;   > 10 6D CD 0D F5 01 00 00 10 CF CD 0D F5 01 00 00 
{68} normal block at 0x000001F50DCD73F0, 16 bytes long.
 Data: < &#234;&#135;&#147;&#246;           > 80 EA 87 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F50DCD6B80, 16 bytes long.
 Data: <@&#233;&#135;&#147;&#246;           > 40 E9 87 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F50DCD7350, 16 bytes long.
 Data: <&#248;W&#132;&#147;&#246;           > F8 57 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F50DCD6EF0, 16 bytes long.
 Data: <&#216;W&#132;&#147;&#246;           > D8 57 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F50DCD6EA0, 16 bytes long.
 Data: <P &#132;&#147;&#246;           > 50 04 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F50DCD6E00, 16 bytes long.
 Data: <0 &#132;&#147;&#246;           > 30 04 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F50DCD7120, 16 bytes long.
 Data: <&#224; &#132;&#147;&#246;           > E0 02 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F50DCD6DB0, 16 bytes long.
 Data: <  &#132;&#147;&#246;           > 10 04 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F50DCD6B30, 16 bytes long.
 Data: <p &#132;&#147;&#246;           > 70 04 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F50DCD7170, 16 bytes long.
 Data: < &#192;&#130;&#147;&#246;           > 18 C0 82 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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