Task 38625851

Name hif2a_2_A20_A19_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND3582_0
Workunit 31575989
Created 24 Apr 2026, 3:03:25 UTC
Sent 24 Apr 2026, 3:03:35 UTC
Report deadline 29 Apr 2026, 3:03:35 UTC
Received 24 Apr 2026, 14:31:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 2 hours 15 min 59 sec
CPU time 2 hours 1 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,243.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 495.03 MB
Peak swap size 12.58 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:13:57 (32496): wrapper (7.9.26016): starting
14:13:57 (32496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A19_0.pdb
QB_A20_A19_0.xml
QB_A20_A19.inpcrd
QB_A20_A19_input.yaml
QB_A20_A19.pdb
QB_A20_A19.prmtop
QB_A20_A19_sys.xml
run.bat
run.sh
14:13:58 (32496): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:13:58 (32496): 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\2\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\2\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
16:31:11 (32496): C:/Windows/system32/cmd.exe exited; CPU time 7265.531250
16:31:11 (32496): 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: 112993757 bytes.
Dumping objects ->
{3835250} normal block at 0x0000021E468F1410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x0000021E468F0840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000021E468F0990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x0000021E468F1250, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000021E468F08B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x0000021E4699B3C0, 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) : {3835162} normal block at 0x0000021E44C96F50, 8 bytes long.
 Data: <  oF    > 00 00 6F 46 1E 02 00 00 
{3833957} normal block at 0x0000021E44C96AA0, 8 bytes long.
 Data: <&#208; &#146;F    > D0 10 92 46 1E 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021E44CA1380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021E44CA22C0, 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 0x0000021E44CA2910, 16 bytes long.
 Data: <&#168;:&#202;D            > A8 3A CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021E44CA28C0, 16 bytes long.
 Data: < :&#202;D            > 80 3A CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021E44C9D3E0, 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 0x0000021E44CA2870, 16 bytes long.
 Data: <X:&#202;D            > 58 3A CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021E44CA30E0, 16 bytes long.
 Data: <0:&#202;D            > 30 3A CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021E44CA3090, 16 bytes long.
 Data: < :&#202;D            > 08 3A CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021E44CA27D0, 16 bytes long.
 Data: <&#224;9&#202;D            > E0 39 CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021E44C9B590, 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 0x0000021E44CA2A00, 16 bytes long.
 Data: <X"&#202;D            > 58 22 CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021E44C9DBC0, 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 0x0000021E44CA2780, 16 bytes long.
 Data: <0"&#202;D            > 30 22 CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021E44CA2730, 16 bytes long.
 Data: < "&#202;D            > 08 22 CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021E44CA26E0, 16 bytes long.
 Data: <&#224;!&#202;D            > E0 21 CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021E44CA2640, 16 bytes long.
 Data: <&#184;!&#202;D            > B8 21 CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021E44CA2500, 16 bytes long.
 Data: < !&#202;D            > 90 21 CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021E44CA2F00, 16 bytes long.
 Data: <h!&#202;D            > 68 21 CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021E44C9CFC0, 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 0x0000021E44CA2460, 16 bytes long.
 Data: <@!&#202;D            > 40 21 CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021E44CA2140, 320 bytes long.
 Data: <`$&#202;D    &#192;&#207;&#201;D    > 60 24 CA 44 1E 02 00 00 C0 CF C9 44 1E 02 00 00 
{274} normal block at 0x0000021E44CA2690, 16 bytes long.
 Data: <&#192;9&#202;D            > C0 39 CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021E44CA2D70, 16 bytes long.
 Data: < 9&#202;D            > 98 39 CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021E44C9D9E0, 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 0x0000021E44CA3180, 16 bytes long.
 Data: <p9&#202;D            > 70 39 CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021E44C9D200, 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 0x0000021E44CA2EB0, 16 bytes long.
 Data: <&#184;8&#202;D            > B8 38 CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021E44CA2820, 16 bytes long.
 Data: < 8&#202;D            > 90 38 CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021E44CA3310, 16 bytes long.
 Data: <h8&#202;D            > 68 38 CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021E44CA3130, 16 bytes long.
 Data: <@8&#202;D            > 40 38 CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021E44CA25F0, 16 bytes long.
 Data: < 8&#202;D            > 18 38 CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021E44CA23C0, 16 bytes long.
 Data: <&#240;7&#202;D            > F0 37 CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021E44CA3040, 16 bytes long.
 Data: < &#185;&#201;D            > 80 B9 C9 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021E44C9B980, 40 bytes long.
 Data: <@0&#202;D    &#192;&#179; F    > 40 30 CA 44 1E 02 00 00 C0 B3 99 46 1E 02 00 00 
{260} normal block at 0x0000021E44CA32C0, 16 bytes long.
 Data: <&#208;7&#202;D            > D0 37 CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021E44CA2410, 16 bytes long.
 Data: <&#168;7&#202;D            > A8 37 CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021E44C9D080, 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 0x0000021E44CA2FA0, 16 bytes long.
 Data: < 7&#202;D            > 80 37 CA 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021E44CA3780, 992 bytes long.
 Data: <&#160;/&#202;D     &#208;&#201;D    > A0 2F CA 44 1E 02 00 00 80 D0 C9 44 1E 02 00 00 
{92} normal block at 0x0000021E44C9CF60, 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 0x0000021E44C96A00, 16 bytes long.
 Data: < &#181;&#201;D            > 20 B5 C9 44 1E 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021E44C9B520, 40 bytes long.
 Data: < j&#201;D    `&#207;&#201;D    > 00 6A C9 44 1E 02 00 00 60 CF C9 44 1E 02 00 00 
{69} normal block at 0x0000021E44C96FF0, 16 bytes long.
 Data: < &#234; &#187;&#246;           > 80 EA 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021E44C96780, 16 bytes long.
 Data: <@&#233; &#187;&#246;           > 40 E9 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021E44C96A50, 16 bytes long.
 Data: <&#248;W &#187;&#246;           > F8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021E44C96FA0, 16 bytes long.
 Data: <&#216;W &#187;&#246;           > D8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021E44C96DC0, 16 bytes long.
 Data: <P  &#187;&#246;           > 50 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021E44C96730, 16 bytes long.
 Data: <0  &#187;&#246;           > 30 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021E44C965F0, 16 bytes long.
 Data: <&#224;  &#187;&#246;           > E0 02 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021E44C96960, 16 bytes long.
 Data: <   &#187;&#246;           > 10 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021E44C96870, 16 bytes long.
 Data: <p  &#187;&#246;           > 70 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021E44C96D20, 16 bytes long.
 Data: < &#192; &#187;&#246;           > 18 C0 05 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra