Task 38619437

Name HIF2A_2_A39_A27_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-5-6-RND9447_0
Workunit 31570801
Created 18 Apr 2026, 21:57:00 UTC
Sent 18 Apr 2026, 21:57:13 UTC
Report deadline 23 Apr 2026, 21:57:13 UTC
Received 20 Apr 2026, 10:15:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 7 hours 57 min 34 sec
CPU time 7 hours 56 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,388.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 437.43 MB
Peak swap size 4.92 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:35:05 (29604): wrapper (7.9.26016): starting
10:35:05 (29604): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A27_0.pdb
QB_A39_A27_0.xml
QB_A39_A27.inpcrd
QB_A39_A27_input.yaml
QB_A39_A27.pdb
QB_A39_A27.prmtop
QB_A39_A27_sys.xml
run.bat
run.sh
10:35:06 (29604): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:35:06 (29604): 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\3\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\3\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
18:44:33 (29604): C:/Windows/system32/cmd.exe exited; CPU time 28614.796875
18:44:33 (29604): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 464945770 bytes.
Dumping objects ->
{3835279} normal block at 0x0000024C02F60860, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000024C02F60DA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x0000024C02F60940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x0000024C02F60A20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000024C02F61350, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x0000024C0307C7D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000024C03121A70, 85 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) : {3835190} normal block at 0x0000024C01576FA0, 8 bytes long.
 Data: <  &#247; L   > 00 00 F7 02 4C 02 00 00 
{3834561} normal block at 0x0000024C031219D0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000024C01577040, 8 bytes long.
 Data: <&#176;Z  L   > B0 5A 00 03 4C 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000024C01582550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024C0156B0D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000024C01583540, 16 bytes long.
 Data: <&#248;GX L           > F8 47 58 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024C015840D0, 16 bytes long.
 Data: <&#208;GX L           > D0 47 58 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024C0157D3B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000024C015834F0, 16 bytes long.
 Data: <&#168;GX L           > A8 47 58 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024C01584080, 16 bytes long.
 Data: < GX L           > 80 47 58 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024C01584030, 16 bytes long.
 Data: <XGX L           > 58 47 58 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024C015837C0, 16 bytes long.
 Data: <0GX L           > 30 47 58 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024C0157B870, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000024C01583FE0, 16 bytes long.
 Data: < ]V L           > 98 5D 56 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024C0157D6B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000024C01583C70, 16 bytes long.
 Data: <p]V L           > 70 5D 56 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024C015833B0, 16 bytes long.
 Data: <H]V L           > 48 5D 56 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024C01583F40, 16 bytes long.
 Data: < ]V L           > 20 5D 56 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024C01583C20, 16 bytes long.
 Data: <&#248;\V L           > F8 5C 56 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024C01583770, 16 bytes long.
 Data: <&#208;\V L           > D0 5C 56 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024C01583BD0, 16 bytes long.
 Data: <&#168;\V L           > A8 5C 56 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024C0157D2F0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{273} normal block at 0x0000024C01583B80, 16 bytes long.
 Data: < \V L           > 80 5C 56 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024C01565C80, 320 bytes long.
 Data: < ;X L   &#240;&#210;W L   > 80 3B 58 01 4C 02 00 00 F0 D2 57 01 4C 02 00 00 
{271} normal block at 0x0000024C01583D60, 16 bytes long.
 Data: < GX L           > 10 47 58 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024C01583AE0, 16 bytes long.
 Data: <&#232;FX L           > E8 46 58 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024C0157CA50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000024C015834A0, 16 bytes long.
 Data: <&#192;FX L           > C0 46 58 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024C0157CE10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000024C015839F0, 16 bytes long.
 Data: < FX L           > 08 46 58 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024C01583A90, 16 bytes long.
 Data: <&#224;EX L           > E0 45 58 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024C015842B0, 16 bytes long.
 Data: <&#184;EX L           > B8 45 58 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024C01583400, 16 bytes long.
 Data: < EX L           > 90 45 58 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024C015839A0, 16 bytes long.
 Data: <hEX L           > 68 45 58 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024C01583360, 16 bytes long.
 Data: <@EX L           > 40 45 58 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024C01583B30, 16 bytes long.
 Data: <&#160;&#179;W L           > A0 B3 57 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024C0157B3A0, 40 bytes long.
 Data: <0;X L   &#208;&#199;  L   > 30 3B 58 01 4C 02 00 00 D0 C7 07 03 4C 02 00 00 
{257} normal block at 0x0000024C01583450, 16 bytes long.
 Data: < EX L           > 20 45 58 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024C01583A40, 16 bytes long.
 Data: <&#248;DX L           > F8 44 58 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024C0157D590, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000024C01583EF0, 16 bytes long.
 Data: <&#208;DX L           > D0 44 58 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000024C015844D0, 992 bytes long.
 Data: <&#240;>X L    &#213;W L   > F0 3E 58 01 4C 02 00 00 90 D5 57 01 4C 02 00 00 
{89} normal block at 0x0000024C0157CF90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000024C01576730, 16 bytes long.
 Data: <&#224;&#184;W L           > E0 B8 57 01 4C 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000024C0157B8E0, 40 bytes long.
 Data: <0gW L    &#207;W L   > 30 67 57 01 4C 02 00 00 90 CF 57 01 4C 02 00 00 
{66} normal block at 0x0000024C015771D0, 16 bytes long.
 Data: < &#234; &#232;&#246;           > 80 EA 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024C01577270, 16 bytes long.
 Data: <@&#233; &#232;&#246;           > 40 E9 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024C01576B90, 16 bytes long.
 Data: <&#248;W &#232;&#246;           > F8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024C01576690, 16 bytes long.
 Data: <&#216;W &#232;&#246;           > D8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024C015765F0, 16 bytes long.
 Data: <P  &#232;&#246;           > 50 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024C01576FF0, 16 bytes long.
 Data: <0  &#232;&#246;           > 30 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024C01576C80, 16 bytes long.
 Data: <&#224;  &#232;&#246;           > E0 02 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024C015769B0, 16 bytes long.
 Data: <   &#232;&#246;           > 10 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000024C01576E60, 16 bytes long.
 Data: <p  &#232;&#246;           > 70 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000024C01576E10, 16 bytes long.
 Data: < &#192; &#232;&#246;           > 18 C0 11 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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