Task 38620732

Name HIF2A_2_A04_A06_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND1418_0
Workunit 31571851
Created 19 Apr 2026, 11:43:53 UTC
Sent 19 Apr 2026, 11:43:58 UTC
Report deadline 24 Apr 2026, 11:43:58 UTC
Received 20 Apr 2026, 12:18:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 4 hours 22 min 42 sec
CPU time 3 hours 41 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 447.49 MB
Peak swap size 12.57 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:16:31 (12292): wrapper (7.9.26016): starting
15:16:31 (12292): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A06_0.pdb
QB_A04_A06_0.xml
QB_A04_A06.inpcrd
QB_A04_A06_input.yaml
QB_A04_A06.pdb
QB_A04_A06.prmtop
QB_A04_A06_sys.xml
run.bat
run.sh
15:16:32 (12292): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:16:32 (12292): 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\1\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\1\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
19:38:36 (12292): C:/Windows/system32/cmd.exe exited; CPU time 13274.109375
19:38:36 (12292): 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: 184699317 bytes.
Dumping objects ->
{3835567} normal block at 0x0000017B62AD5180, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x0000017B62AD5730, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x0000017B62AD5810, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x0000017B62AD5500, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x0000017B62AD56C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x0000017B647640A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x0000017B646800B0, 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) : {3835478} normal block at 0x0000017B62ACD4B0, 8 bytes long.
 Data: <  &#236;b{   > 00 00 EC 62 7B 01 00 00 
{3834701} normal block at 0x0000017B62AD3610, 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 0x0000017B62ACD910, 8 bytes long.
 Data: < &#213;&#171;b{   > 20 D5 AB 62 7B 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000017B62AC1450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017B62AC1F10, 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 0x0000017B62AD3950, 16 bytes long.
 Data: <8P&#173;b{           > 38 50 AD 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017B62AD46C0, 16 bytes long.
 Data: < P&#173;b{           > 10 50 AD 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017B62AD0CE0, 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 0x0000017B62AD4260, 16 bytes long.
 Data: <&#232;O&#173;b{           > E8 4F AD 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017B62AD3E50, 16 bytes long.
 Data: <&#192;O&#173;b{           > C0 4F AD 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017B62AD43A0, 16 bytes long.
 Data: < O&#173;b{           > 98 4F AD 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017B62AD4850, 16 bytes long.
 Data: <pO&#173;b{           > 70 4F AD 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017B62AD5420, 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 0x0000017B62AD4080, 16 bytes long.
 Data: <8&#252;&#171;b{           > 38 FC AB 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017B62AD1100, 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 0x0000017B62AD3C70, 16 bytes long.
 Data: < &#252;&#171;b{           > 10 FC AB 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017B62AD3FE0, 16 bytes long.
 Data: <&#232;&#251;&#171;b{           > E8 FB AB 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017B62AD3D60, 16 bytes long.
 Data: <&#192;&#251;&#171;b{           > C0 FB AB 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017B62AD3C20, 16 bytes long.
 Data: < &#251;&#171;b{           > 98 FB AB 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017B62AD3F90, 16 bytes long.
 Data: <p&#251;&#171;b{           > 70 FB AB 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017B62AD4670, 16 bytes long.
 Data: <H&#251;&#171;b{           > 48 FB AB 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017B62AD1220, 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 0x0000017B62AD4210, 16 bytes long.
 Data: < &#251;&#171;b{           > 20 FB AB 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017B62ABFB20, 320 bytes long.
 Data: < B&#173;b{     &#173;b{   > 10 42 AD 62 7B 01 00 00 20 12 AD 62 7B 01 00 00 
{272} normal block at 0x0000017B62AD3BD0, 16 bytes long.
 Data: <PO&#173;b{           > 50 4F AD 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017B62AD41C0, 16 bytes long.
 Data: <(O&#173;b{           > 28 4F AD 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017B62AD1340, 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 0x0000017B62AD4030, 16 bytes long.
 Data: < O&#173;b{           > 00 4F AD 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017B62AD0FE0, 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 0x0000017B62AD4620, 16 bytes long.
 Data: <HN&#173;b{           > 48 4E AD 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017B62AD47B0, 16 bytes long.
 Data: < N&#173;b{           > 20 4E AD 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017B62AD4490, 16 bytes long.
 Data: <&#248;M&#173;b{           > F8 4D AD 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017B62AD3F40, 16 bytes long.
 Data: <&#208;M&#173;b{           > D0 4D AD 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017B62AD3EF0, 16 bytes long.
 Data: <&#168;M&#173;b{           > A8 4D AD 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017B62AD3D10, 16 bytes long.
 Data: < M&#173;b{           > 80 4D AD 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017B62AD3B80, 16 bytes long.
 Data: <pU&#173;b{           > 70 55 AD 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017B62AD5570, 40 bytes long.
 Data: < ;&#173;b{   &#160;@vd{   > 80 3B AD 62 7B 01 00 00 A0 40 76 64 7B 01 00 00 
{258} normal block at 0x0000017B62AD45D0, 16 bytes long.
 Data: <`M&#173;b{           > 60 4D AD 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017B62AD3B30, 16 bytes long.
 Data: <8M&#173;b{           > 38 4D AD 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017B62AD0440, 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 0x0000017B62AD3E00, 16 bytes long.
 Data: < M&#173;b{           > 10 4D AD 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000017B62AD4D10, 992 bytes long.
 Data: < >&#173;b{   @ &#173;b{   > 00 3E AD 62 7B 01 00 00 40 04 AD 62 7B 01 00 00 
{90} normal block at 0x0000017B62AD0860, 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 0x0000017B62ACD690, 16 bytes long.
 Data: <0&#174;&#171;b{           > 30 AE AB 62 7B 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000017B62ABAE30, 40 bytes long.
 Data: < &#214;&#172;b{   ` &#173;b{   > 90 D6 AC 62 7B 01 00 00 60 08 AD 62 7B 01 00 00 
{67} normal block at 0x0000017B62ACD0F0, 16 bytes long.
 Data: < &#234;\ &#246;           > 80 EA 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017B62ACD5A0, 16 bytes long.
 Data: <@&#233;\ &#246;           > 40 E9 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017B62ACDA00, 16 bytes long.
 Data: <&#248;WY &#246;           > F8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017B62ACDAF0, 16 bytes long.
 Data: <&#216;WY &#246;           > D8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017B62ACDB90, 16 bytes long.
 Data: <P Y &#246;           > 50 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017B62ACDC30, 16 bytes long.
 Data: <0 Y &#246;           > 30 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017B62ACDA50, 16 bytes long.
 Data: <&#224; Y &#246;           > E0 02 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017B62ACD0A0, 16 bytes long.
 Data: <  Y &#246;           > 10 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017B62ACCFB0, 16 bytes long.
 Data: <p Y &#246;           > 70 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000017B62ACDDC0, 16 bytes long.
 Data: < &#192;W &#246;           > 18 C0 57 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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