Task 38617207

Name hif2a_2_A34_A04_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND4399_1
Workunit 31568176
Created 18 Apr 2026, 2:28:01 UTC
Sent 18 Apr 2026, 2:28:07 UTC
Report deadline 23 Apr 2026, 2:28:07 UTC
Received 18 Apr 2026, 6:39:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651949
Run time 2 hours 36 min 14 sec
CPU time 2 hours 33 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,318.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 440.40 MB
Peak swap size 3.39 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:03:28 (17156): wrapper (7.9.26016): starting
07:03:28 (17156): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
07:03:29 (17156): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:03:29 (17156): 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
09:39:17 (17156): C:/Windows/system32/cmd.exe exited; CPU time 9192.203125
09:39:17 (17156): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 120174063 bytes.
Dumping objects ->
{3835231} normal block at 0x000001733504E770, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001733504ED90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001733504F3B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x00000173334B17A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x00000173334B1880, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x00000173350967A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835143} normal block at 0x00000173334A7010, 8 bytes long.
 Data: <  H3s   > 00 00 48 33 73 01 00 00 
{3833938} normal block at 0x00000173334A6930, 8 bytes long.
 Data: < &#228;X3s   > 20 E4 58 33 73 01 00 00 
..\zip\boinc_zip.cpp(122) : {298} normal block at 0x00000173334AC100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017333495B20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{282} normal block at 0x00000173334B3CF0, 16 bytes long.
 Data: < EK3s           > 88 45 4B 33 73 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000173334B3BB0, 16 bytes long.
 Data: <`EK3s           > 60 45 4B 33 73 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000173334ACF90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{279} normal block at 0x00000173334B3750, 16 bytes long.
 Data: <8EK3s           > 38 45 4B 33 73 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000173334B3700, 16 bytes long.
 Data: < EK3s           > 10 45 4B 33 73 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000173334B36B0, 16 bytes long.
 Data: <&#232;DK3s           > E8 44 4B 33 73 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000173334B3B60, 16 bytes long.
 Data: <&#192;DK3s           > C0 44 4B 33 73 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000173334B1A40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{274} normal block at 0x00000173334B3890, 16 bytes long.
 Data: <&#184;ZI3s           > B8 5A 49 33 73 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000173334ACD50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{272} normal block at 0x00000173334B3570, 16 bytes long.
 Data: <&#144;ZI3s           > 90 5A 49 33 73 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000173334B3E80, 16 bytes long.
 Data: <hZI3s           > 68 5A 49 33 73 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000173334B34D0, 16 bytes long.
 Data: <@ZI3s           > 40 5A 49 33 73 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000173334B41A0, 16 bytes long.
 Data: < ZI3s           > 18 5A 49 33 73 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000173334B3840, 16 bytes long.
 Data: <&#240;YI3s           > F0 59 49 33 73 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000173334B39D0, 16 bytes long.
 Data: <&#200;YI3s           > C8 59 49 33 73 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000173334ACF30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{264} normal block at 0x00000173334B3480, 16 bytes long.
 Data: <&#160;YI3s           > A0 59 49 33 73 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000173334959A0, 320 bytes long.
 Data: <&#128;4K3s   0&#207;J3s   > 80 34 4B 33 73 01 00 00 30 CF 4A 33 73 01 00 00 
{262} normal block at 0x00000173334B3B10, 16 bytes long.
 Data: <&#160;DK3s           > A0 44 4B 33 73 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000173334B3AC0, 16 bytes long.
 Data: <xDK3s           > 78 44 4B 33 73 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000173334ACE10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{259} normal block at 0x00000173334B3C50, 16 bytes long.
 Data: <PDK3s           > 50 44 4B 33 73 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000173334ACBD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{257} normal block at 0x00000173334B40B0, 16 bytes long.
 Data: < CK3s           > 98 43 4B 33 73 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000173334B3430, 16 bytes long.
 Data: <pCK3s           > 70 43 4B 33 73 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000173334B3A20, 16 bytes long.
 Data: <HCK3s           > 48 43 4B 33 73 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000173334B3980, 16 bytes long.
 Data: < CK3s           > 20 43 4B 33 73 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000173334B3390, 16 bytes long.
 Data: <&#248;BK3s           > F8 42 4B 33 73 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000173334B3F70, 16 bytes long.
 Data: <&#208;BK3s           > D0 42 4B 33 73 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000173334B3A70, 16 bytes long.
 Data: <P K3s           > 50 16 4B 33 73 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000173334B1650, 40 bytes long.
 Data: <p:K3s   &#160;g	5s   > 70 3A 4B 33 73 01 00 00 A0 67 09 35 73 01 00 00 
{248} normal block at 0x00000173334B41F0, 16 bytes long.
 Data: <&#176;BK3s           > B0 42 4B 33 73 01 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x00000173334B4150, 16 bytes long.
 Data: < BK3s           > 88 42 4B 33 73 01 00 00 00 00 00 00 00 00 00 00 
{246} normal block at 0x00000173334ACC90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{245} normal block at 0x00000173334B3660, 16 bytes long.
 Data: <`BK3s           > 60 42 4B 33 73 01 00 00 00 00 00 00 00 00 00 00 
{244} normal block at 0x00000173334B4260, 992 bytes long.
 Data: <`6K3s   &#144;&#204;J3s   > 60 36 4B 33 73 01 00 00 90 CC 4A 33 73 01 00 00 
{80} normal block at 0x00000173334AC750, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{79} normal block at 0x00000173334A6D40, 16 bytes long.
 Data: <&#208; K3s           > D0 19 4B 33 73 01 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000173334B19D0, 40 bytes long.
 Data: <@mJ3s   P&#199;J3s   > 40 6D 4A 33 73 01 00 00 50 C7 4A 33 73 01 00 00 
{57} normal block at 0x00000173334A64D0, 16 bytes long.
 Data: <&#128;&#234;&#128;&#135;&#247;           > 80 EA 80 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000173334A6480, 16 bytes long.
 Data: <@&#233;&#128;&#135;&#247;           > 40 E9 80 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000173334A6C50, 16 bytes long.
 Data: <&#248;W}&#135;&#247;           > F8 57 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000173334A6430, 16 bytes long.
 Data: <&#216;W}&#135;&#247;           > D8 57 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000173334A6390, 16 bytes long.
 Data: <P }&#135;&#247;           > 50 04 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x00000173334A6750, 16 bytes long.
 Data: <0 }&#135;&#247;           > 30 04 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x00000173334A63E0, 16 bytes long.
 Data: <&#224; }&#135;&#247;           > E0 02 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{50} normal block at 0x00000173334A6E80, 16 bytes long.
 Data: <  }&#135;&#247;           > 10 04 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{49} normal block at 0x00000173334A6DE0, 16 bytes long.
 Data: <p }&#135;&#247;           > 70 04 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{48} normal block at 0x00000173334A6CA0, 16 bytes long.
 Data: < &#192;{&#135;&#247;           > 18 C0 7B 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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