Task 38619115

Name hif2a_2_A02_A35_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND5618_0
Workunit 31570518
Created 18 Apr 2026, 18:51:38 UTC
Sent 18 Apr 2026, 18:51:40 UTC
Report deadline 23 Apr 2026, 18:51:40 UTC
Received 19 Apr 2026, 4:23:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 586435
Run time 5 hours 19 min 50 sec
CPU time 4 hours 43 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,807.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 433.31 MB
Peak swap size 4.93 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:11:59 (1524): wrapper (7.9.26016): starting
09:11:59 (1524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A35_0.pdb
QB_A02_A35_0.xml
QB_A02_A35.inpcrd
QB_A02_A35_input.yaml
QB_A02_A35.pdb
QB_A02_A35.prmtop
QB_A02_A35_sys.xml
run.bat
run.sh
09:12:40 (1524): Library/usr/bin/tar.exe exited; CPU time 0.125000
09:12:40 (1524): 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 'D:\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 'D:\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
14:20:35 (1524): C:/Windows/system32/cmd.exe exited; CPU time 16991.828125
14:20:35 (1524): 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: 253128325 bytes.
Dumping objects ->
{3835262} normal block at 0x0000017C47B30670, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x0000017C47B30830, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000017C47B30590, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835229} normal block at 0x0000017C47B307C0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000017C47B30440, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835187} normal block at 0x0000017C4972BC40, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x0000017C497D2160, 140 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) : {3835173} normal block at 0x0000017C47B26220, 8 bytes long.
 Data: <  &#175;G|   > 00 00 AF 47 7C 01 00 00 
{3834553} normal block at 0x0000017C497D2090, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000017C47B269A0, 8 bytes long.
 Data: <`  I|   > 60 80 81 49 7C 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000017C47B2F550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017C47B15A60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000017C47B317A0, 16 bytes long.
 Data: <H3&#179;G|           > 48 33 B3 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017C47B312A0, 16 bytes long.
 Data: < 3&#179;G|           > 20 33 B3 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017C47B2C4E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000017C47B30DF0, 16 bytes long.
 Data: <&#248;2&#179;G|           > F8 32 B3 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017C47B31250, 16 bytes long.
 Data: <&#208;2&#179;G|           > D0 32 B3 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017C47B30DA0, 16 bytes long.
 Data: <&#168;2&#179;G|           > A8 32 B3 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017C47B31200, 16 bytes long.
 Data: < 2&#179;G|           > 80 32 B3 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017C47B306E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000017C47B31570, 16 bytes long.
 Data: <&#248;Y&#177;G|           > F8 59 B1 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017C47B2C840, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000017C47B31160, 16 bytes long.
 Data: <&#208;Y&#177;G|           > D0 59 B1 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017C47B30CB0, 16 bytes long.
 Data: <&#168;Y&#177;G|           > A8 59 B1 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017C47B31700, 16 bytes long.
 Data: < Y&#177;G|           > 80 59 B1 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017C47B30C60, 16 bytes long.
 Data: <XY&#177;G|           > 58 59 B1 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017C47B31520, 16 bytes long.
 Data: <0Y&#177;G|           > 30 59 B1 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017C47B316B0, 16 bytes long.
 Data: < Y&#177;G|           > 08 59 B1 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017C47B2C480, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000017C47B31750, 16 bytes long.
 Data: <&#224;X&#177;G|           > E0 58 B1 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017C47B158E0, 320 bytes long.
 Data: <P &#179;G|    &#196;&#178;G|   > 50 17 B3 47 7C 01 00 00 80 C4 B2 47 7C 01 00 00 
{269} normal block at 0x0000017C47B31110, 16 bytes long.
 Data: <`2&#179;G|           > 60 32 B3 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017C47B313E0, 16 bytes long.
 Data: <82&#179;G|           > 38 32 B3 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017C47B2C720, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000017C47B31020, 16 bytes long.
 Data: < 2&#179;G|           > 10 32 B3 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017C47B2CB40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000017C47B31A70, 16 bytes long.
 Data: <X1&#179;G|           > 58 31 B3 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017C47B30D50, 16 bytes long.
 Data: <01&#179;G|           > 30 31 B3 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017C47B31390, 16 bytes long.
 Data: < 1&#179;G|           > 08 31 B3 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017C47B314D0, 16 bytes long.
 Data: <&#224;0&#179;G|           > E0 30 B3 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017C47B319D0, 16 bytes long.
 Data: <&#184;0&#179;G|           > B8 30 B3 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017C47B30F30, 16 bytes long.
 Data: < 0&#179;G|           > 90 30 B3 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017C47B30BC0, 16 bytes long.
 Data: <  &#179;G|           > 00 06 B3 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017C47B30600, 40 bytes long.
 Data: <&#192; &#179;G|   @&#188;rI|   > C0 0B B3 47 7C 01 00 00 40 BC 72 49 7C 01 00 00 
{255} normal block at 0x0000017C47B31980, 16 bytes long.
 Data: <p0&#179;G|           > 70 30 B3 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000017C47B31660, 16 bytes long.
 Data: <H0&#179;G|           > 48 30 B3 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000017C47B2CBA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000017C47B315C0, 16 bytes long.
 Data: < 0&#179;G|           > 20 30 B3 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000017C47B33020, 992 bytes long.
 Data: <&#192; &#179;G|   &#160;&#203;&#178;G|   > C0 15 B3 47 7C 01 00 00 A0 CB B2 47 7C 01 00 00 
{87} normal block at 0x0000017C47B2C600, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000017C47B26590, 16 bytes long.
 Data: <&#160; &#179;G|           > A0 08 B3 47 7C 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000017C47B308A0, 40 bytes long.
 Data: < e&#178;G|    &#198;&#178;G|   > 90 65 B2 47 7C 01 00 00 00 C6 B2 47 7C 01 00 00 
{64} normal block at 0x0000017C47B264A0, 16 bytes long.
 Data: < &#234;t*&#247;           > 80 EA 74 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017C47B264F0, 16 bytes long.
 Data: <@&#233;t*&#247;           > 40 E9 74 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017C47B27030, 16 bytes long.
 Data: <&#248;Wq*&#247;           > F8 57 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017C47B26450, 16 bytes long.
 Data: <&#216;Wq*&#247;           > D8 57 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017C47B26F90, 16 bytes long.
 Data: <P q*&#247;           > 50 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017C47B267C0, 16 bytes long.
 Data: <0 q*&#247;           > 30 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000017C47B26FE0, 16 bytes long.
 Data: <&#224; q*&#247;           > E0 02 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000017C47B26CC0, 16 bytes long.
 Data: <  q*&#247;           > 10 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000017C47B26950, 16 bytes long.
 Data: <p q*&#247;           > 70 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000017C47B26C20, 16 bytes long.
 Data: < &#192;o*&#247;           > 18 C0 6F 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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