Task 38609730

Name hif2a_A29_A37_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND2980_0
Workunit 31562736
Created 15 Apr 2026, 2:24:50 UTC
Sent 15 Apr 2026, 2:24:56 UTC
Report deadline 20 Apr 2026, 2:24:56 UTC
Received 16 Apr 2026, 20:32:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609605
Run time 4 hours 7 min 51 sec
CPU time 4 hours 5 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,683.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 485.72 MB
Peak swap size 4.98 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:24:01 (8356): wrapper (7.9.26016): starting
11:24:01 (8356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A37_0.pdb
QB_A29_A37_0.xml
QB_A29_A37.inpcrd
QB_A29_A37_input.yaml
QB_A29_A37.pdb
QB_A29_A37.prmtop
QB_A29_A37_sys.xml
run.bat
run.sh
11:24:02 (8356): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:24:02 (8356): 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 'D:\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 'D:\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
15:31:34 (8356): C:/Windows/system32/cmd.exe exited; CPU time 14711.093750
15:31:34 (8356): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 292920219 bytes.
Dumping objects ->
{3835519} normal block at 0x000002051E4D6700, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835508} normal block at 0x0000020520217CC0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835497} normal block at 0x0000020520217000, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835486} normal block at 0x0000020520217240, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835475} normal block at 0x0000020520216EE0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835444} normal block at 0x000002051E4D6380, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835431} normal block at 0x000002051E4CE6E0, 8 bytes long.
 Data: <  &#160;     > 00 00 A0 1E 05 02 00 00 
{3833961} normal block at 0x000002051E4CE7D0, 8 bytes long.
 Data: <&#240;i%     > F0 69 25 20 05 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002051E4C3480, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002051E4BFB50, 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 0x000002051E4D68F0, 16 bytes long.
 Data: <&#216;{M             > D8 7B 4D 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002051E4D6CB0, 16 bytes long.
 Data: <&#176;{M             > B0 7B 4D 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002051E4D0680, 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 0x000002051E4D72F0, 16 bytes long.
 Data: < {M             > 88 7B 4D 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002051E4D77A0, 16 bytes long.
 Data: <`{M             > 60 7B 4D 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002051E4D7750, 16 bytes long.
 Data: <8{M             > 38 7B 4D 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002051E4D6C10, 16 bytes long.
 Data: < {M             > 10 7B 4D 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002051E4D65B0, 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 0x000002051E4D6BC0, 16 bytes long.
 Data: <&#232;&#185;K             > E8 B9 4B 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002051E4D0620, 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 0x000002051E4D76B0, 16 bytes long.
 Data: <&#192;&#185;K             > C0 B9 4B 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002051E4D6E90, 16 bytes long.
 Data: < &#185;K             > 98 B9 4B 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002051E4D6C60, 16 bytes long.
 Data: <p&#185;K             > 70 B9 4B 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002051E4D7840, 16 bytes long.
 Data: <H&#185;K             > 48 B9 4B 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002051E4D75C0, 16 bytes long.
 Data: < &#185;K             > 20 B9 4B 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002051E4D6B20, 16 bytes long.
 Data: <&#248;&#184;K             > F8 B8 4B 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002051E4D06E0, 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 0x000002051E4D7070, 16 bytes long.
 Data: <&#208;&#184;K             > D0 B8 4B 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002051E4BB8D0, 320 bytes long.
 Data: <ppM     &#224; M     > 70 70 4D 1E 05 02 00 00 E0 06 4D 1E 05 02 00 00 
{276} normal block at 0x000002051E4D77F0, 16 bytes long.
 Data: <&#240;zM             > F0 7A 4D 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002051E4D7700, 16 bytes long.
 Data: <&#200;zM             > C8 7A 4D 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002051E4D05C0, 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 0x000002051E4D6AD0, 16 bytes long.
 Data: <&#160;zM             > A0 7A 4D 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002051E4D0B60, 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 0x000002051E4D73E0, 16 bytes long.
 Data: <&#232;yM             > E8 79 4D 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002051E4D7660, 16 bytes long.
 Data: <&#192;yM             > C0 79 4D 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002051E4D72A0, 16 bytes long.
 Data: < yM             > 98 79 4D 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002051E4D7430, 16 bytes long.
 Data: <pyM             > 70 79 4D 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002051E4D70C0, 16 bytes long.
 Data: <HyM             > 48 79 4D 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002051E4D7390, 16 bytes long.
 Data: < yM             > 20 79 4D 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002051E4D6F80, 16 bytes long.
 Data: <&#192;aM             > C0 61 4D 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002051E4D61C0, 40 bytes long.
 Data: < oM      cM     > 80 6F 4D 1E 05 02 00 00 80 63 4D 1E 05 02 00 00 
{262} normal block at 0x000002051E4D6DA0, 16 bytes long.
 Data: < yM             > 00 79 4D 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002051E4D7570, 16 bytes long.
 Data: <&#216;xM             > D8 78 4D 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002051E4D11C0, 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 0x000002051E4D7340, 16 bytes long.
 Data: <&#176;xM             > B0 78 4D 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002051E4D78B0, 992 bytes long.
 Data: <@sM     &#192; M     > 40 73 4D 1E 05 02 00 00 C0 11 4D 1E 05 02 00 00 
{94} normal block at 0x000002051E4D1100, 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 0x000002051E4CE910, 16 bytes long.
 Data: <P&#203;K             > 50 CB 4B 1E 05 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002051E4BCB50, 40 bytes long.
 Data: < &#233;L       M     > 10 E9 4C 1E 05 02 00 00 00 11 4D 1E 05 02 00 00 
{71} normal block at 0x000002051E4CEAA0, 16 bytes long.
 Data: < &#234;&#193;&#154;&#247;           > 80 EA C1 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002051E4CEAF0, 16 bytes long.
 Data: <@&#233;&#193;&#154;&#247;           > 40 E9 C1 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002051E4CEA50, 16 bytes long.
 Data: <&#248;W&#190;&#154;&#247;           > F8 57 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002051E4CE2D0, 16 bytes long.
 Data: <&#216;W&#190;&#154;&#247;           > D8 57 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002051E4CF0E0, 16 bytes long.
 Data: <P &#190;&#154;&#247;           > 50 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002051E4CE8C0, 16 bytes long.
 Data: <0 &#190;&#154;&#247;           > 30 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002051E4CEE10, 16 bytes long.
 Data: <&#224; &#190;&#154;&#247;           > E0 02 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002051E4CE960, 16 bytes long.
 Data: <  &#190;&#154;&#247;           > 10 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002051E4CE690, 16 bytes long.
 Data: <p &#190;&#154;&#247;           > 70 04 BE 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002051E4CED20, 16 bytes long.
 Data: < &#192;&#188;&#154;&#247;           > 18 C0 BC 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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