Task 38581962

Name HIF2A_A34_A01_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND6406_0
Workunit 31546347
Created 12 Dec 2025, 18:02:43 UTC
Sent 12 Dec 2025, 18:02:47 UTC
Report deadline 17 Dec 2025, 18:02:47 UTC
Received 12 Dec 2025, 20:09:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610797
Run time 2 hours 5 min 28 sec
CPU time 2 hours 0 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,780.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 515.98 MB
Peak swap size 12.69 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:04:05 (15720): wrapper (7.9.26016): starting
19:04:05 (15720): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A01_0.pdb
QB_A34_A01_0.xml
QB_A34_A01_equil.pdb
QB_A34_A01.inpcrd
QB_A34_A01_input.yaml
QB_A34_A01_mdlambda.pdb
QB_A34_A01_min.pdb
QB_A34_A01_npt.pdb
QB_A34_A01.pdb
QB_A34_A01.prmtop
QB_A34_A01_sys.xml
QB_A34_A01_therm.pdb
run.bat
run.sh
19:04:06 (15720): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:04:06 (15720): 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:\DataBOINC\slots\25\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:\DataBOINC\slots\25\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
21:08:44 (15720): C:/Windows/system32/cmd.exe exited; CPU time 7246.562500
21:08:44 (15720): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 143160381 bytes.
Dumping objects ->
{3835603} normal block at 0x000001C5491C9850, 48 bytes long.
 Data: <PATH=C:\DataBOIN> 50 41 54 48 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835592} normal block at 0x000001C54AF263B0, 32 bytes long.
 Data: <HOME=C:\DataBOIN> 48 4F 4D 45 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835581} normal block at 0x000001C54AF266B0, 32 bytes long.
 Data: <TMP=C:\DataBOINC> 54 4D 50 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 43 
{3835570} normal block at 0x000001C54AF25930, 32 bytes long.
 Data: <TEMP=C:\DataBOIN> 54 45 4D 50 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835559} normal block at 0x000001C54AF26D70, 32 bytes long.
 Data: <TMPDIR=C:\DataBO> 54 4D 50 44 49 52 3D 43 3A 5C 44 61 74 61 42 4F 
{3835528} normal block at 0x000001C5491C9700, 48 bytes long.
 Data: <PATH=C:\DataBOIN> 50 41 54 48 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835517} normal block at 0x000001C54AEEED90, 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) : {3835514} normal block at 0x000001C54919DE90, 8 bytes long.
 Data: <  gI&#197;   > 00 00 67 49 C5 01 00 00 
{3834714} normal block at 0x000001C54AEEF260, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001C54919DB20, 8 bytes long.
 Data: <@&#217; I&#197;   > 40 D9 18 49 C5 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C549190E70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C549192450, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001C5491A5F80, 16 bytes long.
 Data: <&#168;n I&#197;           > A8 6E 1A 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C5491A6700, 16 bytes long.
 Data: < n I&#197;           > 80 6E 1A 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C5491A02D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001C5491A63E0, 16 bytes long.
 Data: <Xn I&#197;           > 58 6E 1A 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C5491A5CB0, 16 bytes long.
 Data: <0n I&#197;           > 30 6E 1A 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C5491A6480, 16 bytes long.
 Data: < n I&#197;           > 08 6E 1A 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C5491A6390, 16 bytes long.
 Data: <&#224;m I&#197;           > E0 6D 1A 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C5491A4210, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001C5491A61B0, 16 bytes long.
 Data: <x	 I&#197;           > 78 09 19 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C5491A0270, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001C5491A64D0, 16 bytes long.
 Data: <P	 I&#197;           > 50 09 19 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C5491A65C0, 16 bytes long.
 Data: <(	 I&#197;           > 28 09 19 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C5491A5C60, 16 bytes long.
 Data: < 	 I&#197;           > 00 09 19 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C5491A6A20, 16 bytes long.
 Data: <&#216;  I&#197;           > D8 08 19 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C5491A66B0, 16 bytes long.
 Data: <&#176;  I&#197;           > B0 08 19 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C5491A6160, 16 bytes long.
 Data: <   I&#197;           > 88 08 19 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C5491A0630, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001C5491A6250, 16 bytes long.
 Data: <`  I&#197;           > 60 08 19 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C549190860, 320 bytes long.
 Data: <Pb I&#197;   0  I&#197;   > 50 62 1A 49 C5 01 00 00 30 06 1A 49 C5 01 00 00 
{277} normal block at 0x000001C5491A5F30, 16 bytes long.
 Data: <&#192;m I&#197;           > C0 6D 1A 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C5491A6660, 16 bytes long.
 Data: < m I&#197;           > 98 6D 1A 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C5491A0210, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001C5491A5BC0, 16 bytes long.
 Data: <pm I&#197;           > 70 6D 1A 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C54919FAF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001C5491A6020, 16 bytes long.
 Data: <&#184;l I&#197;           > B8 6C 1A 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C5491A5E40, 16 bytes long.
 Data: < l I&#197;           > 90 6C 1A 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C5491A62F0, 16 bytes long.
 Data: <hl I&#197;           > 68 6C 1A 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C5491A5DA0, 16 bytes long.
 Data: <@l I&#197;           > 40 6C 1A 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C5491A6AC0, 16 bytes long.
 Data: < l I&#197;           > 18 6C 1A 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C5491A5DF0, 16 bytes long.
 Data: <&#240;k I&#197;           > F0 6B 1A 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C5491A6520, 16 bytes long.
 Data: <&#224;? I&#197;           > E0 3F 1A 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C5491A3FE0, 40 bytes long.
 Data: < e I&#197;    &#151; I&#197;   > 20 65 1A 49 C5 01 00 00 00 97 1C 49 C5 01 00 00 
{263} normal block at 0x000001C5491A5C10, 16 bytes long.
 Data: <&#208;k I&#197;           > D0 6B 1A 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C5491A68E0, 16 bytes long.
 Data: <&#168;k I&#197;           > A8 6B 1A 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C54919FDF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001C5491A6200, 16 bytes long.
 Data: < k I&#197;           > 80 6B 1A 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C5491A6B80, 992 bytes long.
 Data: < b I&#197;   &#240;&#253; I&#197;   > 00 62 1A 49 C5 01 00 00 F0 FD 19 49 C5 01 00 00 
{95} normal block at 0x000001C5491A01B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001C54919DDF0, 16 bytes long.
 Data: < E I&#197;           > 90 45 1A 49 C5 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001C5491A4590, 40 bytes long.
 Data: <&#240;&#221; I&#197;   &#176;  I&#197;   > F0 DD 19 49 C5 01 00 00 B0 01 1A 49 C5 01 00 00 
{72} normal block at 0x000001C54919D490, 16 bytes long.
 Data: < &#234;&#253;X&#246;           > 80 EA FD 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C54919DAD0, 16 bytes long.
 Data: <@&#233;&#253;X&#246;           > 40 E9 FD 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C54919DC10, 16 bytes long.
 Data: <&#248;W&#250;X&#246;           > F8 57 FA 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C54919DC60, 16 bytes long.
 Data: <&#216;W&#250;X&#246;           > D8 57 FA 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C54919DA30, 16 bytes long.
 Data: <P &#250;X&#246;           > 50 04 FA 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C54919D800, 16 bytes long.
 Data: <0 &#250;X&#246;           > 30 04 FA 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C54919D7B0, 16 bytes long.
 Data: <&#224; &#250;X&#246;           > E0 02 FA 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C54919DF30, 16 bytes long.
 Data: <  &#250;X&#246;           > 10 04 FA 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C54919DEE0, 16 bytes long.
 Data: <p &#250;X&#246;           > 70 04 FA 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C54919DDA0, 16 bytes long.
 Data: < &#192;&#248;X&#246;           > 18 C0 F8 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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