Task 38612010

Name hif2a_A17_A16_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND5652_0
Workunit 31564663
Created 16 Apr 2026, 2:00:11 UTC
Sent 16 Apr 2026, 2:00:14 UTC
Report deadline 21 Apr 2026, 2:00:14 UTC
Received 16 Apr 2026, 7:23:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649204
Run time 5 hours 23 min 37 sec
CPU time 5 hours 29 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,809.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 460.67 MB
Peak swap size 12.47 GB
Peak disk usage 3.74 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:04:27 (8936): wrapper (7.9.26016): starting
21:04:27 (8936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A16_0.pdb
QB_A17_A16_0.xml
QB_A17_A16.inpcrd
QB_A17_A16_input.yaml
QB_A17_A16.pdb
QB_A17_A16.prmtop
QB_A17_A16_sys.xml
run.bat
run.sh
21:04:29 (8936): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:04:29 (8936): 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 'F:\ProgramData\BOINC\slots\28\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 'F:\ProgramData\BOINC\slots\28\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
02:22:56 (8936): C:/Windows/system32/cmd.exe exited; CPU time 19792.203125
02:22:56 (8936): 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: 251815505 bytes.
Dumping objects ->
{3835191} normal block at 0x000001E8AE38C710, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000001E8AC6B5340, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x000001E8AC6B52D0, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835158} normal block at 0x000001E8AC6B5260, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x000001E8AC6B5110, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{3835116} normal block at 0x000001E8AE3D7550, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835103} normal block at 0x000001E8AC6ADC40, 8 bytes long.
 Data: <  &#171;&#172;&#232;   > 00 00 AB AC E8 01 00 00 
{3833961} normal block at 0x000001E8AC6ADAB0, 8 bytes long.
 Data: <&#160;&#216;i&#172;&#232;   > A0 D8 69 AC E8 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E8AC6A0B50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E8AC6A2170, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001E8AC6B6820, 16 bytes long.
 Data: < lk&#172;&#232;           > 08 6C 6B AC E8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E8AC6B5A60, 16 bytes long.
 Data: <&#224;kk&#172;&#232;           > E0 6B 6B AC E8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E8AC6B1770, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001E8AC6B6190, 16 bytes long.
 Data: <&#184;kk&#172;&#232;           > B8 6B 6B AC E8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E8AC6B5E20, 16 bytes long.
 Data: < kk&#172;&#232;           > 90 6B 6B AC E8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E8AC6B6730, 16 bytes long.
 Data: <hkk&#172;&#232;           > 68 6B 6B AC E8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E8AC6B5A10, 16 bytes long.
 Data: <@kk&#172;&#232;           > 40 6B 6B AC E8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E8AC6B5490, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001E8AC6B6000, 16 bytes long.
 Data: <&#248;&#243;i&#172;&#232;           > F8 F3 69 AC E8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E8AC6B1590, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001E8AC6B5FB0, 16 bytes long.
 Data: <&#208;&#243;i&#172;&#232;           > D0 F3 69 AC E8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E8AC6B5C90, 16 bytes long.
 Data: <&#168;&#243;i&#172;&#232;           > A8 F3 69 AC E8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E8AC6B5970, 16 bytes long.
 Data: < &#243;i&#172;&#232;           > 80 F3 69 AC E8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E8AC6B60F0, 16 bytes long.
 Data: <X&#243;i&#172;&#232;           > 58 F3 69 AC E8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E8AC6B5D30, 16 bytes long.
 Data: <0&#243;i&#172;&#232;           > 30 F3 69 AC E8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E8AC6B66E0, 16 bytes long.
 Data: < &#243;i&#172;&#232;           > 08 F3 69 AC E8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E8AC6B0F90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001E8AC6B6690, 16 bytes long.
 Data: <&#224;&#242;i&#172;&#232;           > E0 F2 69 AC E8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E8AC69F2E0, 320 bytes long.
 Data: < fk&#172;&#232;     k&#172;&#232;   > 90 66 6B AC E8 01 00 00 90 0F 6B AC E8 01 00 00 
{276} normal block at 0x000001E8AC6B5920, 16 bytes long.
 Data: < kk&#172;&#232;           > 20 6B 6B AC E8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E8AC6B5F60, 16 bytes long.
 Data: <&#248;jk&#172;&#232;           > F8 6A 6B AC E8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E8AC6B1530, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001E8AC6B5BA0, 16 bytes long.
 Data: <&#208;jk&#172;&#232;           > D0 6A 6B AC E8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E8AC6B19B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001E8AC6B5F10, 16 bytes long.
 Data: < jk&#172;&#232;           > 18 6A 6B AC E8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E8AC6B6500, 16 bytes long.
 Data: <&#240;ik&#172;&#232;           > F0 69 6B AC E8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E8AC6B5EC0, 16 bytes long.
 Data: <&#200;ik&#172;&#232;           > C8 69 6B AC E8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E8AC6B67D0, 16 bytes long.
 Data: <&#160;ik&#172;&#232;           > A0 69 6B AC E8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E8AC6B5C40, 16 bytes long.
 Data: <xik&#172;&#232;           > 78 69 6B AC E8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E8AC6B6640, 16 bytes long.
 Data: <Pik&#172;&#232;           > 50 69 6B AC E8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E8AC6B59C0, 16 bytes long.
 Data: <&#176;Sk&#172;&#232;           > B0 53 6B AC E8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E8AC6B53B0, 40 bytes long.
 Data: <&#192;Yk&#172;&#232;   Pu=&#174;&#232;   > C0 59 6B AC E8 01 00 00 50 75 3D AE E8 01 00 00 
{262} normal block at 0x000001E8AC6B5B50, 16 bytes long.
 Data: <0ik&#172;&#232;           > 30 69 6B AC E8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E8AC6B6780, 16 bytes long.
 Data: < ik&#172;&#232;           > 08 69 6B AC E8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E8AC6B13B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001E8AC6B5BF0, 16 bytes long.
 Data: <&#224;hk&#172;&#232;           > E0 68 6B AC E8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E8AC6B68E0, 992 bytes long.
 Data: <&#240;[k&#172;&#232;   &#176; k&#172;&#232;   > F0 5B 6B AC E8 01 00 00 B0 13 6B AC E8 01 00 00 
{94} normal block at 0x000001E8AC6B1350, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001E8AC6AD420, 16 bytes long.
 Data: < &#230;i&#172;&#232;           > 20 E6 69 AC E8 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E8AC69E620, 40 bytes long.
 Data: < &#212;j&#172;&#232;   P k&#172;&#232;   > 20 D4 6A AC E8 01 00 00 50 13 6B AC E8 01 00 00 
{71} normal block at 0x000001E8AC6ADA60, 16 bytes long.
 Data: < &#234;&#250; &#247;           > 80 EA FA 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E8AC6AD790, 16 bytes long.
 Data: <@&#233;&#250; &#247;           > 40 E9 FA 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E8AC6AD2E0, 16 bytes long.
 Data: <&#248;W&#247; &#247;           > F8 57 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E8AC6AE050, 16 bytes long.
 Data: <&#216;W&#247; &#247;           > D8 57 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E8AC6AE000, 16 bytes long.
 Data: <P &#247; &#247;           > 50 04 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E8AC6ADFB0, 16 bytes long.
 Data: <0 &#247; &#247;           > 30 04 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E8AC6ADBA0, 16 bytes long.
 Data: <&#224; &#247; &#247;           > E0 02 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E8AC6ADF10, 16 bytes long.
 Data: <  &#247; &#247;           > 10 04 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E8AC6ADB00, 16 bytes long.
 Data: <p &#247; &#247;           > 70 04 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E8AC6AD6F0, 16 bytes long.
 Data: < &#192;&#245; &#247;           > 18 C0 F5 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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