Task 38638801

Name BACE_A28_A31_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND5964_0
Workunit 31586518
Created 30 Apr 2026, 10:52:30 UTC
Sent 30 Apr 2026, 10:52:41 UTC
Report deadline 5 May 2026, 10:52:41 UTC
Received 30 Apr 2026, 22:08:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 2 hours 21 min 39 sec
CPU time 2 hours 16 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 668.16 MB
Peak swap size 9.90 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:46:33 (40412): wrapper (7.9.26016): starting
15:46:33 (40412): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A31_0.pdb
QB_A28_A31_0.xml
QB_A28_A31.inpcrd
QB_A28_A31_input.yaml
QB_A28_A31.pdb
QB_A28_A31.prmtop
QB_A28_A31_sys.xml
run.bat
run.sh
15:46:34 (40412): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:46:34 (40412): 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\40\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\40\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
18:07:39 (40412): C:/Windows/system32/cmd.exe exited; CPU time 8193.515625
18:07:39 (40412): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 176903323 bytes.
Dumping objects ->
{3835547} normal block at 0x00000195203F54D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x00000195203F5BD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x00000195203F5B60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x00000195203F5AF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x00000195203F5A80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x0000019522297640, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x00000195222AFBE0, 102 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) : {3835458} normal block at 0x00000195203EE270, 8 bytes long.
 Data: <    &#149;   > 00 00 8D 20 95 01 00 00 
{3834685} normal block at 0x00000195222AF190, 102 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 0x00000195203EDC80, 8 bytes long.
 Data: < &#176;*"&#149;   > 80 B0 2A 22 95 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000195203E1430, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000195203E2C40, 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 0x00000195203F69A0, 16 bytes long.
 Data: <&#200;s? &#149;           > C8 73 3F 20 95 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000195203F6950, 16 bytes long.
 Data: <&#160;s? &#149;           > A0 73 3F 20 95 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000195203F05F0, 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 0x00000195203F6900, 16 bytes long.
 Data: <xs? &#149;           > 78 73 3F 20 95 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000195203F68B0, 16 bytes long.
 Data: <Ps? &#149;           > 50 73 3F 20 95 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000195203F6360, 16 bytes long.
 Data: <(s? &#149;           > 28 73 3F 20 95 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000195203F6310, 16 bytes long.
 Data: < s? &#149;           > 00 73 3F 20 95 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000195203F5770, 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 0x00000195203F62C0, 16 bytes long.
 Data: <x > &#149;           > 78 02 3E 20 95 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000195203F0170, 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 0x00000195203F6E50, 16 bytes long.
 Data: <P > &#149;           > 50 02 3E 20 95 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000195203F6FE0, 16 bytes long.
 Data: <( > &#149;           > 28 02 3E 20 95 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000195203F6F90, 16 bytes long.
 Data: <  > &#149;           > 00 02 3E 20 95 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000195203F6A90, 16 bytes long.
 Data: <&#216; > &#149;           > D8 01 3E 20 95 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000195203F6D10, 16 bytes long.
 Data: <&#176; > &#149;           > B0 01 3E 20 95 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000195203F6540, 16 bytes long.
 Data: <  > &#149;           > 88 01 3E 20 95 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000195203F0650, 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 0x00000195203F6770, 16 bytes long.
 Data: <` > &#149;           > 60 01 3E 20 95 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000195203E0160, 320 bytes long.
 Data: <pg? &#149;   P ? &#149;   > 70 67 3F 20 95 01 00 00 50 06 3F 20 95 01 00 00 
{277} normal block at 0x00000195203F6860, 16 bytes long.
 Data: <&#224;r? &#149;           > E0 72 3F 20 95 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000195203F6810, 16 bytes long.
 Data: <&#184;r? &#149;           > B8 72 3F 20 95 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000195203F0290, 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 0x00000195203F6270, 16 bytes long.
 Data: < r? &#149;           > 90 72 3F 20 95 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000195203F0950, 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 0x00000195203F6400, 16 bytes long.
 Data: <&#216;q? &#149;           > D8 71 3F 20 95 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000195203F6220, 16 bytes long.
 Data: <&#176;q? &#149;           > B0 71 3F 20 95 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000195203F6590, 16 bytes long.
 Data: < q? &#149;           > 88 71 3F 20 95 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000195203F66D0, 16 bytes long.
 Data: <`q? &#149;           > 60 71 3F 20 95 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000195203F6C70, 16 bytes long.
 Data: <8q? &#149;           > 38 71 3F 20 95 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000195203F61D0, 16 bytes long.
 Data: < q? &#149;           > 10 71 3F 20 95 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000195203F6180, 16 bytes long.
 Data: <&#176;U? &#149;           > B0 55 3F 20 95 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000195203F55B0, 40 bytes long.
 Data: < a? &#149;   @v)"&#149;   > 80 61 3F 20 95 01 00 00 40 76 29 22 95 01 00 00 
{263} normal block at 0x00000195203F6DB0, 16 bytes long.
 Data: <&#240;p? &#149;           > F0 70 3F 20 95 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000195203F7030, 16 bytes long.
 Data: <&#200;p? &#149;           > C8 70 3F 20 95 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000195203F02F0, 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 0x00000195203F67C0, 16 bytes long.
 Data: <&#160;p? &#149;           > A0 70 3F 20 95 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000195203F70A0, 992 bytes long.
 Data: <&#192;g? &#149;   &#240; ? &#149;   > C0 67 3F 20 95 01 00 00 F0 02 3F 20 95 01 00 00 
{95} normal block at 0x00000195203F03B0, 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 0x00000195203EE220, 16 bytes long.
 Data: <&#160; > &#149;           > A0 0B 3E 20 95 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000195203E0BA0, 40 bytes long.
 Data: < &#226;> &#149;   &#176; ? &#149;   > 20 E2 3E 20 95 01 00 00 B0 03 3F 20 95 01 00 00 
{72} normal block at 0x00000195203EDBE0, 16 bytes long.
 Data: < &#234;9V&#246;           > 80 EA 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000195203EE450, 16 bytes long.
 Data: <@&#233;9V&#246;           > 40 E9 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000195203EE4A0, 16 bytes long.
 Data: <&#248;W6V&#246;           > F8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000195203EDB90, 16 bytes long.
 Data: <&#216;W6V&#246;           > D8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000195203EDF50, 16 bytes long.
 Data: <P 6V&#246;           > 50 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000195203EDEB0, 16 bytes long.
 Data: <0 6V&#246;           > 30 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000195203EE590, 16 bytes long.
 Data: <&#224; 6V&#246;           > E0 02 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000195203EE090, 16 bytes long.
 Data: <  6V&#246;           > 10 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000195203EDFA0, 16 bytes long.
 Data: <p 6V&#246;           > 70 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000195203EDE60, 16 bytes long.
 Data: < &#192;4V&#246;           > 18 C0 34 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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