Task 38608842

Name hif2a_A39_A05_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND8251_1
Workunit 31562027
Created 14 Apr 2026, 18:51:46 UTC
Sent 14 Apr 2026, 18:52:01 UTC
Report deadline 19 Apr 2026, 18:52:01 UTC
Received 16 Apr 2026, 22:04:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 590877
Run time 6 hours 3 min 26 sec
CPU time 5 hours 24 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,173.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 393.91 MB
Peak swap size 1.94 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:00:13 (6376): wrapper (7.9.26016): starting
19:00:13 (6376): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A05_0.pdb
QB_A39_A05_0.xml
QB_A39_A05.inpcrd
QB_A39_A05_input.yaml
QB_A39_A05.pdb
QB_A39_A05.prmtop
QB_A39_A05_sys.xml
run.bat
run.sh
19:00:14 (6376): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:00:14 (6376): 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\0\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\0\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
01:03:38 (6376): C:/Windows/system32/cmd.exe exited; CPU time 19494.250000
01:03:38 (6376): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 294352661 bytes.
Dumping objects ->
{3835431} normal block at 0x000001D5CEAC5C20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835420} normal block at 0x000001D5CEAC61D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835409} normal block at 0x000001D5CEAC60F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835398} normal block at 0x000001D5CCEADE70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835387} normal block at 0x000001D5CCEAE0A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835356} normal block at 0x000001D5CE9DC9F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835345} normal block at 0x000001D5CE9D3420, 141 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) : {3835342} normal block at 0x000001D5CCEA6D20, 8 bytes long.
 Data: <  &#137;&#206;&#213;   > 00 00 89 CE D5 01 00 00 
{3834621} normal block at 0x000001D5CE9D2990, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833940} normal block at 0x000001D5CCEA7AE0, 8 bytes long.
 Data: <&#192;&#230;&#248;&#204;&#213;   > C0 E6 F8 CC D5 01 00 00 
..\zip\boinc_zip.cpp(122) : {299} normal block at 0x000001D5CCE9D200, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D5CCEAD6D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{283} normal block at 0x000001D5CCEB26D0, 16 bytes long.
 Data: < B&#235;&#204;&#213;           > 88 42 EB CC D5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D5CCEB23B0, 16 bytes long.
 Data: <`B&#235;&#204;&#213;           > 60 42 EB CC D5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D5CCEAC0D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{280} normal block at 0x000001D5CCEB1CD0, 16 bytes long.
 Data: <8B&#235;&#204;&#213;           > 38 42 EB CC D5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D5CCEB2360, 16 bytes long.
 Data: < B&#235;&#204;&#213;           > 10 42 EB CC D5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D5CCEB2130, 16 bytes long.
 Data: <&#232;A&#235;&#204;&#213;           > E8 41 EB CC D5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D5CCEB2950, 16 bytes long.
 Data: <&#192;A&#235;&#204;&#213;           > C0 41 EB CC D5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D5CCEADF50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{275} normal block at 0x000001D5CCEB2310, 16 bytes long.
 Data: <(&#181;&#233;&#204;&#213;           > 28 B5 E9 CC D5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D5CCEABDD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{273} normal block at 0x000001D5CCEB2450, 16 bytes long.
 Data: < &#181;&#233;&#204;&#213;           > 00 B5 E9 CC D5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D5CCEB24A0, 16 bytes long.
 Data: <&#216;&#180;&#233;&#204;&#213;           > D8 B4 E9 CC D5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D5CCEB1C80, 16 bytes long.
 Data: <&#176;&#180;&#233;&#204;&#213;           > B0 B4 E9 CC D5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D5CCEB1BE0, 16 bytes long.
 Data: < &#180;&#233;&#204;&#213;           > 88 B4 E9 CC D5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D5CCEB2A90, 16 bytes long.
 Data: <`&#180;&#233;&#204;&#213;           > 60 B4 E9 CC D5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D5CCEB1FA0, 16 bytes long.
 Data: <8&#180;&#233;&#204;&#213;           > 38 B4 E9 CC D5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D5CCEAC5B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{265} normal block at 0x000001D5CCEB1D70, 16 bytes long.
 Data: < &#180;&#233;&#204;&#213;           > 10 B4 E9 CC D5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D5CCE9B410, 320 bytes long.
 Data: <p &#235;&#204;&#213;   &#176;&#197;&#234;&#204;&#213;   > 70 1D EB CC D5 01 00 00 B0 C5 EA CC D5 01 00 00 
{263} normal block at 0x000001D5CCEB2680, 16 bytes long.
 Data: <&#160;A&#235;&#204;&#213;           > A0 41 EB CC D5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D5CCEB20E0, 16 bytes long.
 Data: <xA&#235;&#204;&#213;           > 78 41 EB CC D5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D5CCEAC430, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{260} normal block at 0x000001D5CCEB2220, 16 bytes long.
 Data: <PA&#235;&#204;&#213;           > 50 41 EB CC D5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D5CCEAC8B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{258} normal block at 0x000001D5CCEB1E60, 16 bytes long.
 Data: < @&#235;&#204;&#213;           > 98 40 EB CC D5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D5CCEB2900, 16 bytes long.
 Data: <p@&#235;&#204;&#213;           > 70 40 EB CC D5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D5CCEB1B90, 16 bytes long.
 Data: <H@&#235;&#204;&#213;           > 48 40 EB CC D5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D5CCEB21D0, 16 bytes long.
 Data: < @&#235;&#204;&#213;           > 20 40 EB CC D5 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D5CCEB1FF0, 16 bytes long.
 Data: <&#248;?&#235;&#204;&#213;           > F8 3F EB CC D5 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D5CCEB2630, 16 bytes long.
 Data: <&#208;?&#235;&#204;&#213;           > D0 3F EB CC D5 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001D5CCEB2AE0, 16 bytes long.
 Data: < &#225;&#234;&#204;&#213;           > 80 E1 EA CC D5 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001D5CCEAE180, 40 bytes long.
 Data: <&#224;*&#235;&#204;&#213;   &#240;&#201; &#206;&#213;   > E0 2A EB CC D5 01 00 00 F0 C9 9D CE D5 01 00 00 
{249} normal block at 0x000001D5CCEB1F00, 16 bytes long.
 Data: <&#176;?&#235;&#204;&#213;           > B0 3F EB CC D5 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001D5CCEB2A40, 16 bytes long.
 Data: < ?&#235;&#204;&#213;           > 88 3F EB CC D5 01 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000001D5CCEABCB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{246} normal block at 0x000001D5CCEB2400, 16 bytes long.
 Data: <`?&#235;&#204;&#213;           > 60 3F EB CC D5 01 00 00 00 00 00 00 00 00 00 00 
{245} normal block at 0x000001D5CCEB3F60, 992 bytes long.
 Data: < $&#235;&#204;&#213;   &#176;&#188;&#234;&#204;&#213;   > 00 24 EB CC D5 01 00 00 B0 BC EA CC D5 01 00 00 
{81} normal block at 0x000001D5CCEAC2B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{80} normal block at 0x000001D5CCEA7B30, 16 bytes long.
 Data: < &#225;&#234;&#204;&#213;           > 10 E1 EA CC D5 01 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001D5CCEAE110, 40 bytes long.
 Data: <0{&#234;&#204;&#213;   &#176;&#194;&#234;&#204;&#213;   > 30 7B EA CC D5 01 00 00 B0 C2 EA CC D5 01 00 00 
{58} normal block at 0x000001D5CCEA7A90, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 98 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D5CCEA6F50, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 98 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D5CCEA6EB0, 16 bytes long.
 Data: <&#248;W&#149; &#246;           > F8 57 95 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D5CCEA7860, 16 bytes long.
 Data: <&#216;W&#149; &#246;           > D8 57 95 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001D5CCEA6C80, 16 bytes long.
 Data: <P &#149; &#246;           > 50 04 95 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001D5CCEA79F0, 16 bytes long.
 Data: <0 &#149; &#246;           > 30 04 95 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001D5CCEA6E60, 16 bytes long.
 Data: <&#224; &#149; &#246;           > E0 02 95 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000001D5CCEA77C0, 16 bytes long.
 Data: <  &#149; &#246;           > 10 04 95 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{50} normal block at 0x000001D5CCEA6F00, 16 bytes long.
 Data: <p &#149; &#246;           > 70 04 95 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{49} normal block at 0x000001D5CCEA7BD0, 16 bytes long.
 Data: < &#192;&#147; &#246;           > 18 C0 93 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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