Task 38619922

Name hif2a_2_A36_A24_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND2158_0
Workunit 31571216
Created 19 Apr 2026, 3:13:24 UTC
Sent 19 Apr 2026, 3:13:30 UTC
Report deadline 24 Apr 2026, 3:13:30 UTC
Received 20 Apr 2026, 12:24:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610949
Run time 9 hours 1 min 21 sec
CPU time 3 hours 43 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,322.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 471.82 MB
Peak swap size 9.55 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:24:54 (35384): wrapper (7.9.26016): starting
03:24:54 (35384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A24_0.pdb
QB_A36_A24_0.xml
QB_A36_A24.inpcrd
QB_A36_A24_input.yaml
QB_A36_A24.pdb
QB_A36_A24.prmtop
QB_A36_A24_sys.xml
run.bat
run.sh
03:24:55 (35384): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:24:55 (35384): 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\1\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\1\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
12:25:20 (35384): C:/Windows/system32/cmd.exe exited; CPU time 13395.781250
12:25:20 (35384): 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: 643958691 bytes.
Dumping objects ->
{3835367} normal block at 0x000001F89F29F830, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835356} normal block at 0x000001F89F2A0320, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835345} normal block at 0x000001F89F2A0710, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835334} normal block at 0x000001F89F2A0630, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835323} normal block at 0x000001F89F2A0010, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835292} normal block at 0x000001F89F2B7C10, 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) : {3835279} normal block at 0x000001F89F297850, 8 bytes long.
 Data: <        > 00 00 E7 A0 F8 01 00 00 
{3834065} normal block at 0x000001F89F297E90, 8 bytes long.
 Data: < &#222;'     > 20 DE 27 9F F8 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001F89F281B30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F89F282630, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001F89F29CA60, 16 bytes long.
 Data: < &#198;)             > 98 C6 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F89F29CE20, 16 bytes long.
 Data: <p&#198;)             > 70 C6 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F89F295680, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001F89F29D0F0, 16 bytes long.
 Data: <H&#198;)             > 48 C6 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F89F29D0A0, 16 bytes long.
 Data: < &#198;)             > 20 C6 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F89F29D370, 16 bytes long.
 Data: < &#197;)             > F8 C5 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F89F29C7E0, 16 bytes long.
 Data: <&#208;&#197;)             > D0 C5 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F89F296C60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001F89F29D320, 16 bytes long.
 Data: <X&#194;)             > 58 C2 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F89F295140, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001F89F29D730, 16 bytes long.
 Data: <0&#194;)             > 30 C2 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F89F29D6E0, 16 bytes long.
 Data: < &#194;)             > 08 C2 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F89F29D000, 16 bytes long.
 Data: < &#193;)             > E0 C1 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F89F29CDD0, 16 bytes long.
 Data: <&#184;&#193;)             > B8 C1 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F89F29D3C0, 16 bytes long.
 Data: < &#193;)             > 90 C1 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F89F29D140, 16 bytes long.
 Data: <h&#193;)             > 68 C1 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F89F295BC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001F89F29C9C0, 16 bytes long.
 Data: <@&#193;)             > 40 C1 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F89F29C140, 320 bytes long.
 Data: <&#192;&#201;)     &#192;[)     > C0 C9 29 9F F8 01 00 00 C0 5B 29 9F F8 01 00 00 
{278} normal block at 0x000001F89F29C8D0, 16 bytes long.
 Data: <&#176;&#197;)             > B0 C5 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F89F29CCE0, 16 bytes long.
 Data: < &#197;)             > 88 C5 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F89F295620, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001F89F29C880, 16 bytes long.
 Data: <`&#197;)             > 60 C5 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F89F295260, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001F89F29D2D0, 16 bytes long.
 Data: <&#168;&#196;)             > A8 C4 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F89F29D190, 16 bytes long.
 Data: < &#196;)             > 80 C4 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F89F29CEC0, 16 bytes long.
 Data: <X&#196;)             > 58 C4 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F89F297EE0, 16 bytes long.
 Data: <0&#196;)             > 30 C4 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F89F297D50, 16 bytes long.
 Data: < &#196;)             > 08 C4 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F89F297940, 16 bytes long.
 Data: < &#195;)             > E0 C3 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F89F298110, 16 bytes long.
 Data: < n)             > 90 6E 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F89F296E90, 40 bytes long.
 Data: <  )      |+     > 10 81 29 9F F8 01 00 00 10 7C 2B 9F F8 01 00 00 
{264} normal block at 0x000001F89F297BC0, 16 bytes long.
 Data: <&#192;&#195;)             > C0 C3 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F89F298390, 16 bytes long.
 Data: < &#195;)             > 98 C3 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F89F295320, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001F89F2978F0, 16 bytes long.
 Data: <p&#195;)             > 70 C3 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F89F29C370, 992 bytes long.
 Data: < x)      S)     > F0 78 29 9F F8 01 00 00 20 53 29 9F F8 01 00 00 
{96} normal block at 0x000001F89F2955C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001F89F298340, 16 bytes long.
 Data: <0q)             > 30 71 29 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001F89F297130, 40 bytes long.
 Data: <@ )     &#192;U)     > 40 83 29 9F F8 01 00 00 C0 55 29 9F F8 01 00 00 
{71} normal block at 0x000001F89F297A80, 16 bytes long.
 Data: <  K`            > 80 EA 4B 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F89F2979E0, 16 bytes long.
 Data: <@ K`            > 40 E9 4B 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F89F298610, 16 bytes long.
 Data: < WH`            > F8 57 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F89F297A30, 16 bytes long.
 Data: <&#216;WH`            > D8 57 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F89F298250, 16 bytes long.
 Data: <P H`            > 50 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F89F2981B0, 16 bytes long.
 Data: <0 H`            > 30 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F89F297D00, 16 bytes long.
 Data: <  H`            > E0 02 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F89F2985C0, 16 bytes long.
 Data: <  H`            > 10 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F89F297C10, 16 bytes long.
 Data: <p H`            > 70 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F89F297DF0, 16 bytes long.
 Data: < &#192;F`            > 18 C0 46 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra