Task 38640390

Name BACE_A24_A14_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND7998_0
Workunit 31587762
Created 1 May 2026, 13:09:16 UTC
Sent 1 May 2026, 13:09:22 UTC
Report deadline 6 May 2026, 13:09:22 UTC
Received 1 May 2026, 22:36:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630408
Run time 9 hours 21 min 29 sec
CPU time 9 hours 11 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,812.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 597.46 MB
Peak swap size 5.22 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:15:30 (2864): wrapper (7.9.26016): starting
08:15:30 (2864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A14_0.pdb
QB_A24_A14_0.xml
QB_A24_A14.inpcrd
QB_A24_A14_input.yaml
QB_A24_A14.pdb
QB_A24_A14.prmtop
QB_A24_A14_sys.xml
run.bat
run.sh
08:15:32 (2864): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:15:32 (2864): 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
17:35:50 (2864): C:/Windows/system32/cmd.exe exited; CPU time 33093.265625
17:35:50 (2864): 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: 492921073 bytes.
Dumping objects ->
{3835208} normal block at 0x000001DC3AD235D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001DC3AD236B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001DC3AD238E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835175} normal block at 0x000001DC390047A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x000001DC39004730, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835133} normal block at 0x000001DC3ACC6600, 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) : {3835120} normal block at 0x000001DC38FFD970, 8 bytes long.
 Data: <  F9&#220;   > 00 00 46 39 DC 01 00 00 
{3833963} normal block at 0x000001DC38FFD5B0, 8 bytes long.
 Data: <p&#235;&#189;:&#220;   > 70 EB BD 3A DC 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001DC38FF1260, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001DC38FF2050, 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 0x000001DC390057A0, 16 bytes long.
 Data: <(f 9&#220;           > 28 66 00 39 DC 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DC390061F0, 16 bytes long.
 Data: < f 9&#220;           > 00 66 00 39 DC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DC39001050, 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 0x000001DC39005FC0, 16 bytes long.
 Data: <&#216;e 9&#220;           > D8 65 00 39 DC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DC39005F70, 16 bytes long.
 Data: <&#176;e 9&#220;           > B0 65 00 39 DC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DC390061A0, 16 bytes long.
 Data: < e 9&#220;           > 88 65 00 39 DC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DC39005D90, 16 bytes long.
 Data: <`e 9&#220;           > 60 65 00 39 DC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DC390049D0, 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 0x000001DC39005A70, 16 bytes long.
 Data: <H)&#255;8&#220;           > 48 29 FF 38 DC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DC39001590, 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 0x000001DC39006240, 16 bytes long.
 Data: < )&#255;8&#220;           > 20 29 FF 38 DC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DC39005CA0, 16 bytes long.
 Data: <&#248;(&#255;8&#220;           > F8 28 FF 38 DC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DC39005480, 16 bytes long.
 Data: <&#208;(&#255;8&#220;           > D0 28 FF 38 DC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DC39005D40, 16 bytes long.
 Data: <&#168;(&#255;8&#220;           > A8 28 FF 38 DC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DC39005430, 16 bytes long.
 Data: < (&#255;8&#220;           > 80 28 FF 38 DC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DC39005C50, 16 bytes long.
 Data: <X(&#255;8&#220;           > 58 28 FF 38 DC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DC39000F30, 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 0x000001DC39005520, 16 bytes long.
 Data: <0(&#255;8&#220;           > 30 28 FF 38 DC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DC38FF2830, 320 bytes long.
 Data: < U 9&#220;   0  9&#220;   > 20 55 00 39 DC 01 00 00 30 0F 00 39 DC 01 00 00 
{277} normal block at 0x000001DC39005C00, 16 bytes long.
 Data: <@e 9&#220;           > 40 65 00 39 DC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DC39005F20, 16 bytes long.
 Data: < e 9&#220;           > 18 65 00 39 DC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DC39000ED0, 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 0x000001DC39005E30, 16 bytes long.
 Data: <&#240;d 9&#220;           > F0 64 00 39 DC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DC39000A50, 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 0x000001DC390053E0, 16 bytes long.
 Data: <8d 9&#220;           > 38 64 00 39 DC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DC39005A20, 16 bytes long.
 Data: < d 9&#220;           > 10 64 00 39 DC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DC39005BB0, 16 bytes long.
 Data: <&#232;c 9&#220;           > E8 63 00 39 DC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DC39005B60, 16 bytes long.
 Data: <&#192;c 9&#220;           > C0 63 00 39 DC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DC39005E80, 16 bytes long.
 Data: < c 9&#220;           > 98 63 00 39 DC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DC390054D0, 16 bytes long.
 Data: <pc 9&#220;           > 70 63 00 39 DC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DC39005610, 16 bytes long.
 Data: <PM 9&#220;           > 50 4D 00 39 DC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DC39004D50, 40 bytes long.
 Data: < V 9&#220;    f&#204;:&#220;   > 10 56 00 39 DC 01 00 00 00 66 CC 3A DC 01 00 00 
{263} normal block at 0x000001DC39005980, 16 bytes long.
 Data: <Pc 9&#220;           > 50 63 00 39 DC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DC390059D0, 16 bytes long.
 Data: <(c 9&#220;           > 28 63 00 39 DC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DC39000B70, 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 0x000001DC39005390, 16 bytes long.
 Data: < c 9&#220;           > 00 63 00 39 DC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DC39006300, 992 bytes long.
 Data: < S 9&#220;   p  9&#220;   > 90 53 00 39 DC 01 00 00 70 0B 00 39 DC 01 00 00 
{95} normal block at 0x000001DC39000F90, 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 0x000001DC38FFD3D0, 16 bytes long.
 Data: <&#240;H 9&#220;           > F0 48 00 39 DC 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001DC390048F0, 40 bytes long.
 Data: <&#208;&#211;&#255;8&#220;      9&#220;   > D0 D3 FF 38 DC 01 00 00 90 0F 00 39 DC 01 00 00 
{72} normal block at 0x000001DC38FFD7E0, 16 bytes long.
 Data: < &#234; &#203;&#246;           > 80 EA 05 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001DC38FFD880, 16 bytes long.
 Data: <@&#233; &#203;&#246;           > 40 E9 05 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DC38FFD0B0, 16 bytes long.
 Data: <&#248;W &#203;&#246;           > F8 57 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DC38FFD330, 16 bytes long.
 Data: <&#216;W &#203;&#246;           > D8 57 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DC38FFD060, 16 bytes long.
 Data: <P  &#203;&#246;           > 50 04 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DC38FFDBF0, 16 bytes long.
 Data: <0  &#203;&#246;           > 30 04 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DC38FFDDD0, 16 bytes long.
 Data: <&#224;  &#203;&#246;           > E0 02 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DC38FFCF70, 16 bytes long.
 Data: <   &#203;&#246;           > 10 04 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DC38FFD420, 16 bytes long.
 Data: <p  &#203;&#246;           > 70 04 02 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DC38FFDEC0, 16 bytes long.
 Data: < &#192; &#203;&#246;           > 18 C0 00 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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