Task 38615913

Name hif2a_2_A33_A12_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND4509_1
Workunit 31567604
Created 17 Apr 2026, 17:47:22 UTC
Sent 17 Apr 2026, 17:48:34 UTC
Report deadline 22 Apr 2026, 17:48:34 UTC
Received 18 Apr 2026, 0:23:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651892
Run time 3 hours 16 min
CPU time 3 hours 16 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,617.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 454.43 MB
Peak swap size 6.46 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:10:21 (428): wrapper (7.9.26016): starting
23:10:21 (428): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A12_0.pdb
QB_A33_A12_0.xml
QB_A33_A12.inpcrd
QB_A33_A12_input.yaml
QB_A33_A12.pdb
QB_A33_A12.prmtop
QB_A33_A12_sys.xml
run.bat
run.sh
23:10:23 (428): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:10:23 (428): 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
02:23:07 (428): C:/Windows/system32/cmd.exe exited; CPU time 11760.140625
02:23:07 (428): 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: 145456555 bytes.
Dumping objects ->
{3835360} normal block at 0x000001F92E6453E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835349} normal block at 0x000001F92E645290, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835338} normal block at 0x000001F92E645220, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835327} normal block at 0x000001F92E645680, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835316} normal block at 0x000001F92E645140, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835285} normal block at 0x000001F930259B90, 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) : {3835272} normal block at 0x000001F92E63D4B0, 8 bytes long.
 Data: <  a.&#249;   > 00 00 61 2E F9 01 00 00 
{3833957} normal block at 0x000001F92E63DCD0, 8 bytes long.
 Data: <&#160;&#214;b.&#249;   > A0 D6 62 2E F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F92E631490, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F92E631820, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001F92E645980, 16 bytes long.
 Data: <&#200;kd.&#249;           > C8 6B 64 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F92E645CA0, 16 bytes long.
 Data: <&#160;kd.&#249;           > A0 6B 64 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F92E641340, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001F92E6458E0, 16 bytes long.
 Data: <xkd.&#249;           > 78 6B 64 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F92E645E30, 16 bytes long.
 Data: <Pkd.&#249;           > 50 6B 64 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F92E645B60, 16 bytes long.
 Data: <(kd.&#249;           > 28 6B 64 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F92E646060, 16 bytes long.
 Data: < kd.&#249;           > 00 6B 64 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F92E645300, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001F92E646330, 16 bytes long.
 Data: <&#216; c.&#249;           > D8 06 63 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F92E6410A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001F92E645C00, 16 bytes long.
 Data: <&#176; c.&#249;           > B0 06 63 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F92E646830, 16 bytes long.
 Data: <  c.&#249;           > 88 06 63 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F92E646790, 16 bytes long.
 Data: <` c.&#249;           > 60 06 63 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F92E646740, 16 bytes long.
 Data: <8 c.&#249;           > 38 06 63 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F92E645D40, 16 bytes long.
 Data: <  c.&#249;           > 10 06 63 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F92E645DE0, 16 bytes long.
 Data: <&#232; c.&#249;           > E8 05 63 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F92E640F20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001F92E646290, 16 bytes long.
 Data: <&#192; c.&#249;           > C0 05 63 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F92E6305C0, 320 bytes long.
 Data: < bd.&#249;     d.&#249;   > 90 62 64 2E F9 01 00 00 20 0F 64 2E F9 01 00 00 
{274} normal block at 0x000001F92E646510, 16 bytes long.
 Data: <&#224;jd.&#249;           > E0 6A 64 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F92E645C50, 16 bytes long.
 Data: <&#184;jd.&#249;           > B8 6A 64 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F92E6415E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001F92E6466F0, 16 bytes long.
 Data: < jd.&#249;           > 90 6A 64 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F92E6413A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001F92E645F70, 16 bytes long.
 Data: <&#216;id.&#249;           > D8 69 64 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F92E645A20, 16 bytes long.
 Data: <&#176;id.&#249;           > B0 69 64 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F92E645CF0, 16 bytes long.
 Data: < id.&#249;           > 88 69 64 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F92E6461F0, 16 bytes long.
 Data: <`id.&#249;           > 60 69 64 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F92E646650, 16 bytes long.
 Data: <8id.&#249;           > 38 69 64 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F92E646560, 16 bytes long.
 Data: < id.&#249;           > 10 69 64 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F92E646600, 16 bytes long.
 Data: <PTd.&#249;           > 50 54 64 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F92E645450, 40 bytes long.
 Data: < fd.&#249;    &#155;%0&#249;   > 00 66 64 2E F9 01 00 00 90 9B 25 30 F9 01 00 00 
{260} normal block at 0x000001F92E645930, 16 bytes long.
 Data: <&#240;hd.&#249;           > F0 68 64 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F92E6464C0, 16 bytes long.
 Data: <&#200;hd.&#249;           > C8 68 64 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F92E640D40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001F92E6461A0, 16 bytes long.
 Data: <&#160;hd.&#249;           > A0 68 64 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F92E6468A0, 992 bytes long.
 Data: <&#160;ad.&#249;   @ d.&#249;   > A0 61 64 2E F9 01 00 00 40 0D 64 2E F9 01 00 00 
{92} normal block at 0x000001F92E640B60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001F92E63D550, 16 bytes long.
 Data: < &#198;b.&#249;           > 10 C6 62 2E F9 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F92E62C610, 40 bytes long.
 Data: <P&#213;c.&#249;   ` d.&#249;   > 50 D5 63 2E F9 01 00 00 60 0B 64 2E F9 01 00 00 
{69} normal block at 0x000001F92E63DE10, 16 bytes long.
 Data: < &#234;:&#198;&#247;           > 80 EA 3A C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F92E63DB40, 16 bytes long.
 Data: <@&#233;:&#198;&#247;           > 40 E9 3A C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F92E63DFA0, 16 bytes long.
 Data: <&#248;W7&#198;&#247;           > F8 57 37 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F92E63D1E0, 16 bytes long.
 Data: <&#216;W7&#198;&#247;           > D8 57 37 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F92E63DAA0, 16 bytes long.
 Data: <P 7&#198;&#247;           > 50 04 37 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F92E63D410, 16 bytes long.
 Data: <0 7&#198;&#247;           > 30 04 37 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F92E63DA50, 16 bytes long.
 Data: <&#224; 7&#198;&#247;           > E0 02 37 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F92E63D9B0, 16 bytes long.
 Data: <  7&#198;&#247;           > 10 04 37 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F92E63DDC0, 16 bytes long.
 Data: <p 7&#198;&#247;           > 70 04 37 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F92E63D0F0, 16 bytes long.
 Data: < &#192;5&#198;&#247;           > 18 C0 35 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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