Task 38636951

Name BACE_A24_A25_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND2863_0
Workunit 31585070
Created 29 Apr 2026, 12:25:56 UTC
Sent 29 Apr 2026, 12:26:02 UTC
Report deadline 4 May 2026, 12:26:02 UTC
Received 30 Apr 2026, 7:36:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651994
Run time 5 hours 5 min 15 sec
CPU time 5 hours 5 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 652.38 MB
Peak swap size 12.95 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:40:12 (7980): wrapper (7.9.26016): starting
03:40:12 (7980): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A25_0.pdb
QB_A24_A25_0.xml
QB_A24_A25.inpcrd
QB_A24_A25_input.yaml
QB_A24_A25.pdb
QB_A24_A25.prmtop
QB_A24_A25_sys.xml
run.bat
run.sh
03:40:14 (7980): Library/usr/bin/tar.exe exited; CPU time 0.031250
03:40:14 (7980): 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:\Boinc\004\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:\Boinc\004\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
09:33:09 (7980): C:/Windows/system32/cmd.exe exited; CPU time 18315.156250
09:33:09 (7980): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 664990015 bytes.
Dumping objects ->
{3835556} normal block at 0x000002573DDD46F0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835545} normal block at 0x000002573FB66AB0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835534} normal block at 0x000002573FB657F0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835523} normal block at 0x000002573FB65610, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835512} normal block at 0x000002573FB65430, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835481} normal block at 0x000002573DDD4D10, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835470} normal block at 0x000002573DE3A860, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835467} normal block at 0x000002573DDCD970, 8 bytes long.
 Data: <  &#213;=W   > 00 00 D5 3D 57 02 00 00 
{3834691} normal block at 0x000002573DE3AA00, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002573DDCCF20, 8 bytes long.
 Data: < &#215;&#219;=W   > 10 D7 DB 3D 57 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002573DDC0D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002573DDC1890, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002573DDD53F0, 16 bytes long.
 Data: <&#232;e&#221;=W           > E8 65 DD 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002573DDD5D50, 16 bytes long.
 Data: <&#192;e&#221;=W           > C0 65 DD 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002573DDD1370, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002573DDD5670, 16 bytes long.
 Data: < e&#221;=W           > 98 65 DD 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002573DDD5990, 16 bytes long.
 Data: <pe&#221;=W           > 70 65 DD 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002573DDD53A0, 16 bytes long.
 Data: <He&#221;=W           > 48 65 DD 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002573DDD6250, 16 bytes long.
 Data: < e&#221;=W           > 20 65 DD 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002573DDD4990, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002573DDD61B0, 16 bytes long.
 Data: <H &#220;=W           > 48 07 DC 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002573DDD0D70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002573DDD6070, 16 bytes long.
 Data: <  &#220;=W           > 20 07 DC 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002573DDD6110, 16 bytes long.
 Data: <&#248; &#220;=W           > F8 06 DC 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002573DDD5490, 16 bytes long.
 Data: <&#208; &#220;=W           > D0 06 DC 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002573DDD5B20, 16 bytes long.
 Data: <&#168; &#220;=W           > A8 06 DC 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002573DDD6020, 16 bytes long.
 Data: <  &#220;=W           > 80 06 DC 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002573DDD55D0, 16 bytes long.
 Data: <X &#220;=W           > 58 06 DC 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002573DDD1310, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002573DDD5850, 16 bytes long.
 Data: <0 &#220;=W           > 30 06 DC 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002573DDC0630, 320 bytes long.
 Data: <PX&#221;=W     &#221;=W   > 50 58 DD 3D 57 02 00 00 10 13 DD 3D 57 02 00 00 
{277} normal block at 0x000002573DDD5FD0, 16 bytes long.
 Data: < e&#221;=W           > 00 65 DD 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002573DDD57B0, 16 bytes long.
 Data: <&#216;d&#221;=W           > D8 64 DD 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002573DDD0FB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002573DDD5350, 16 bytes long.
 Data: <&#176;d&#221;=W           > B0 64 DD 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002573DDD0A70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002573DDD5F80, 16 bytes long.
 Data: <&#248;c&#221;=W           > F8 63 DD 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002573DDD5580, 16 bytes long.
 Data: <&#208;c&#221;=W           > D0 63 DD 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002573DDD5F30, 16 bytes long.
 Data: <&#168;c&#221;=W           > A8 63 DD 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002573DDD5C10, 16 bytes long.
 Data: < c&#221;=W           > 80 63 DD 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002573DDD5AD0, 16 bytes long.
 Data: <Xc&#221;=W           > 58 63 DD 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002573DDD5620, 16 bytes long.
 Data: <0c&#221;=W           > 30 63 DD 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002573DDD5300, 16 bytes long.
 Data: <@H&#221;=W           > 40 48 DD 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002573DDD4840, 40 bytes long.
 Data: < S&#221;=W    M&#221;=W   > 00 53 DD 3D 57 02 00 00 10 4D DD 3D 57 02 00 00 
{263} normal block at 0x000002573DDD5E40, 16 bytes long.
 Data: < c&#221;=W           > 10 63 DD 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002573DDD5E90, 16 bytes long.
 Data: <&#232;b&#221;=W           > E8 62 DD 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002573DDD0A10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002573DDD5A80, 16 bytes long.
 Data: <&#192;b&#221;=W           > C0 62 DD 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002573DDD62C0, 992 bytes long.
 Data: < Z&#221;=W     &#221;=W   > 80 5A DD 3D 57 02 00 00 10 0A DD 3D 57 02 00 00 
{95} normal block at 0x000002573DDD1550, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002573DDCD600, 16 bytes long.
 Data: <0&#227;&#219;=W           > 30 E3 DB 3D 57 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002573DDBE330, 40 bytes long.
 Data: < &#214;&#220;=W   P &#221;=W   > 00 D6 DC 3D 57 02 00 00 50 15 DD 3D 57 02 00 00 
{72} normal block at 0x000002573DDCD920, 16 bytes long.
 Data: < &#234;mT&#247;           > 80 EA 6D 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002573DDCD830, 16 bytes long.
 Data: <@&#233;mT&#247;           > 40 E9 6D 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002573DDCDDD0, 16 bytes long.
 Data: <&#248;WjT&#247;           > F8 57 6A 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002573DDCD0B0, 16 bytes long.
 Data: <&#216;WjT&#247;           > D8 57 6A 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002573DDCD4C0, 16 bytes long.
 Data: <P jT&#247;           > 50 04 6A 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002573DDCDE20, 16 bytes long.
 Data: <0 jT&#247;           > 30 04 6A 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002573DDCD5B0, 16 bytes long.
 Data: <&#224; jT&#247;           > E0 02 6A 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002573DDCD1F0, 16 bytes long.
 Data: <  jT&#247;           > 10 04 6A 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002573DDCDB50, 16 bytes long.
 Data: <p jT&#247;           > 70 04 6A 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002573DDCDBF0, 16 bytes long.
 Data: < &#192;hT&#247;           > 18 C0 68 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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