Task 38621474

Name hif2a_2_A27_A12_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND3123_0
Workunit 31572346
Created 20 Apr 2026, 9:44:42 UTC
Sent 20 Apr 2026, 9:44:53 UTC
Report deadline 25 Apr 2026, 9:44:53 UTC
Received 20 Apr 2026, 14:33:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630626
Run time 1 hours 45 min 29 sec
CPU time 1 hours 45 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 40,330.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.78 MB
Peak swap size 5.05 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:35:21 (35792): wrapper (7.9.26016): starting
08:35:21 (35792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A12_0.pdb
QB_A27_A12_0.xml
QB_A27_A12.inpcrd
QB_A27_A12_input.yaml
QB_A27_A12.pdb
QB_A27_A12.prmtop
QB_A27_A12_sys.xml
run.bat
run.sh
08:35:22 (35792): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:35:22 (35792): 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
10:33:37 (35792): C:/Windows/system32/cmd.exe exited; CPU time 6329.765625
10:33:37 (35792): 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: 147519915 bytes.
Dumping objects ->
{3835576} normal block at 0x000001F56F624D10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x000001F56F6251E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x000001F56D9257E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835543} normal block at 0x000001F56D925A10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000001F56D925770, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835501} normal block at 0x000001F56F59A100, 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) : {3835488} normal block at 0x000001F56D91E2D0, 8 bytes long.
 Data: <  Do&#245;   > 00 00 44 6F F5 01 00 00 
{3833961} normal block at 0x000001F56D91DF60, 8 bytes long.
 Data: <&#208;&#219; m&#245;   > D0 DB 90 6D F5 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001F56D910FC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F56D912410, 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 0x000001F56D927000, 16 bytes long.
 Data: <8t&#146;m&#245;           > 38 74 92 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F56D926F10, 16 bytes long.
 Data: < t&#146;m&#245;           > 10 74 92 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F56D91FDA0, 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 0x000001F56D926E20, 16 bytes long.
 Data: <&#232;s&#146;m&#245;           > E8 73 92 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F56D926BA0, 16 bytes long.
 Data: <&#192;s&#146;m&#245;           > C0 73 92 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F56D926DD0, 16 bytes long.
 Data: < s&#146;m&#245;           > 98 73 92 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F56D9268D0, 16 bytes long.
 Data: <ps&#146;m&#245;           > 70 73 92 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F56D9259A0, 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 0x000001F56D926790, 16 bytes long.
 Data: <(&#247; m&#245;           > 28 F7 90 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F56D9206A0, 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 0x000001F56D926650, 16 bytes long.
 Data: < &#247; m&#245;           > 00 F7 90 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F56D926600, 16 bytes long.
 Data: <&#216;&#246; m&#245;           > D8 F6 90 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F56D926560, 16 bytes long.
 Data: <&#176;&#246; m&#245;           > B0 F6 90 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F56D926510, 16 bytes long.
 Data: < &#246; m&#245;           > 88 F6 90 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F56D9266F0, 16 bytes long.
 Data: <`&#246; m&#245;           > 60 F6 90 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F56D9264C0, 16 bytes long.
 Data: <8&#246; m&#245;           > 38 F6 90 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F56D91FFE0, 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 0x000001F56D926420, 16 bytes long.
 Data: < &#246; m&#245;           > 10 F6 90 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F56D90F610, 320 bytes long.
 Data: < d&#146;m&#245;   &#224;&#255;&#145;m&#245;   > 20 64 92 6D F5 01 00 00 E0 FF 91 6D F5 01 00 00 
{276} normal block at 0x000001F56D926D80, 16 bytes long.
 Data: <Ps&#146;m&#245;           > 50 73 92 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F56D926470, 16 bytes long.
 Data: <(s&#146;m&#245;           > 28 73 92 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F56D920340, 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 0x000001F56D926240, 16 bytes long.
 Data: < s&#146;m&#245;           > 00 73 92 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F56D920220, 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 0x000001F56D926380, 16 bytes long.
 Data: <Hr&#146;m&#245;           > 48 72 92 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F56D926B50, 16 bytes long.
 Data: < r&#146;m&#245;           > 20 72 92 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F56D926A60, 16 bytes long.
 Data: <&#248;q&#146;m&#245;           > F8 71 92 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F56D9266A0, 16 bytes long.
 Data: <&#208;q&#146;m&#245;           > D0 71 92 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F56D9269C0, 16 bytes long.
 Data: <&#168;q&#146;m&#245;           > A8 71 92 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F56D926970, 16 bytes long.
 Data: < q&#146;m&#245;           > 80 71 92 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F56D926880, 16 bytes long.
 Data: < Z&#146;m&#245;           > 80 5A 92 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F56D925A80, 40 bytes long.
 Data: < h&#146;m&#245;    &#161;Yo&#245;   > 80 68 92 6D F5 01 00 00 00 A1 59 6F F5 01 00 00 
{262} normal block at 0x000001F56D926A10, 16 bytes long.
 Data: <`q&#146;m&#245;           > 60 71 92 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F56D926CE0, 16 bytes long.
 Data: <8q&#146;m&#245;           > 38 71 92 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F56D91FBC0, 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 0x000001F56D926920, 16 bytes long.
 Data: < q&#146;m&#245;           > 10 71 92 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F56D927110, 992 bytes long.
 Data: < i&#146;m&#245;   &#192;&#251;&#145;m&#245;   > 20 69 92 6D F5 01 00 00 C0 FB 91 6D F5 01 00 00 
{94} normal block at 0x000001F56D920100, 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 0x000001F56D91DC90, 16 bytes long.
 Data: <&#192;&#233; m&#245;           > C0 E9 90 6D F5 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001F56D90E9C0, 40 bytes long.
 Data: < &#220;&#145;m&#245;     &#146;m&#245;   > 90 DC 91 6D F5 01 00 00 00 01 92 6D F5 01 00 00 
{71} normal block at 0x000001F56D91DB50, 16 bytes long.
 Data: < &#234; u&#246;           > 80 EA 1E 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F56D91DAB0, 16 bytes long.
 Data: <@&#233; u&#246;           > 40 E9 1E 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F56D91DE70, 16 bytes long.
 Data: <&#248;W u&#246;           > F8 57 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F56D91DA60, 16 bytes long.
 Data: <&#216;W u&#246;           > D8 57 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F56D91DA10, 16 bytes long.
 Data: <P  u&#246;           > 50 04 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F56D91DBA0, 16 bytes long.
 Data: <0  u&#246;           > 30 04 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F56D91D830, 16 bytes long.
 Data: <&#224;  u&#246;           > E0 02 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F56D91DF10, 16 bytes long.
 Data: <   u&#246;           > 10 04 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F56D91D880, 16 bytes long.
 Data: <p  u&#246;           > 70 04 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F56D91D8D0, 16 bytes long.
 Data: < &#192; u&#246;           > 18 C0 19 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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