Task 38617106

Name p38_2_A30_A33_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND8435_0
Workunit 31568834
Created 18 Apr 2026, 1:39:45 UTC
Sent 18 Apr 2026, 1:39:53 UTC
Report deadline 23 Apr 2026, 1:39:53 UTC
Received 18 Apr 2026, 12:00:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649204
Run time 9 hours 3 min 58 sec
CPU time 9 hours 3 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,809.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1.17 GB
Peak swap size 12.75 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:19:51 (2532): wrapper (7.9.26016): starting
22:19:51 (2532): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A33_0.pdb
QB_A30_A33_0.xml
QB_A30_A33.inpcrd
QB_A30_A33_input.yaml
QB_A30_A33.pdb
QB_A30_A33.prmtop
QB_A30_A33_sys.xml
run.bat
run.sh
22:19:54 (2532): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:19:54 (2532): 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 'F:\ProgramData\BOINC\slots\28\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 'F:\ProgramData\BOINC\slots\28\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
06:59:27 (2532): C:/Windows/system32/cmd.exe exited; CPU time 32638.109375
06:59:27 (2532): 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: 403749941 bytes.
Dumping objects ->
{3835191} normal block at 0x0000020E1AF1CBE0, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000020E192E5490, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x0000020E192E4FC0, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835158} normal block at 0x0000020E192E55E0, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x0000020E192E51F0, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{3835116} normal block at 0x0000020E1AF68050, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835103} normal block at 0x0000020E192DD560, 8 bytes long.
 Data: <  w     > 00 00 77 19 0E 02 00 00 
{3833961} normal block at 0x0000020E192DDF10, 8 bytes long.
 Data: <&#160;&#216;,     > A0 D8 2C 19 0E 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000020E192D0F10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020E192D2830, 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 0x0000020E192E6870, 16 bytes long.
 Data: < l.             > 08 6C 2E 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020E192E5CE0, 16 bytes long.
 Data: <&#224;k.             > E0 6B 2E 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020E192E16B0, 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 0x0000020E192E6640, 16 bytes long.
 Data: <&#184;k.             > B8 6B 2E 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020E192E6000, 16 bytes long.
 Data: < k.             > 90 6B 2E 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020E192E6230, 16 bytes long.
 Data: <hk.             > 68 6B 2E 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020E192E5A10, 16 bytes long.
 Data: <@k.             > 40 6B 2E 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020E192E52D0, 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 0x0000020E192E5B00, 16 bytes long.
 Data: <&#248;&#243;,             > F8 F3 2C 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020E192E13B0, 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 0x0000020E192E5C90, 16 bytes long.
 Data: <&#208;&#243;,             > D0 F3 2C 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020E192E6690, 16 bytes long.
 Data: <&#168;&#243;,             > A8 F3 2C 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020E192E5C40, 16 bytes long.
 Data: < &#243;,             > 80 F3 2C 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020E192E61E0, 16 bytes long.
 Data: <X&#243;,             > 58 F3 2C 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020E192E5AB0, 16 bytes long.
 Data: <0&#243;,             > 30 F3 2C 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020E192E6820, 16 bytes long.
 Data: < &#243;,             > 08 F3 2C 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020E192E15F0, 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 0x0000020E192E59C0, 16 bytes long.
 Data: <&#224;&#242;,             > E0 F2 2C 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020E192CF2E0, 320 bytes long.
 Data: <&#192;Y.     &#240; .     > C0 59 2E 19 0E 02 00 00 F0 15 2E 19 0E 02 00 00 
{276} normal block at 0x0000020E192E67D0, 16 bytes long.
 Data: < k.             > 20 6B 2E 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020E192E5F60, 16 bytes long.
 Data: <&#248;j.             > F8 6A 2E 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020E192E1530, 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 0x0000020E192E5970, 16 bytes long.
 Data: <&#208;j.             > D0 6A 2E 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020E192E1C50, 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 0x0000020E192E5EC0, 16 bytes long.
 Data: < j.             > 18 6A 2E 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020E192E64B0, 16 bytes long.
 Data: <&#240;i.             > F0 69 2E 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020E192E6190, 16 bytes long.
 Data: <&#200;i.             > C8 69 2E 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020E192E60A0, 16 bytes long.
 Data: <&#160;i.             > A0 69 2E 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020E192E6370, 16 bytes long.
 Data: <xi.             > 78 69 2E 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020E192E6410, 16 bytes long.
 Data: <Pi.             > 50 69 2E 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020E192E65F0, 16 bytes long.
 Data: < U.             > 00 55 2E 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020E192E5500, 40 bytes long.
 Data: <&#240;e.     P &#246;     > F0 65 2E 19 0E 02 00 00 50 80 F6 1A 0E 02 00 00 
{262} normal block at 0x0000020E192E65A0, 16 bytes long.
 Data: <0i.             > 30 69 2E 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020E192E6550, 16 bytes long.
 Data: < i.             > 08 69 2E 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020E192E1710, 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 0x0000020E192E5DD0, 16 bytes long.
 Data: <&#224;h.             > E0 68 2E 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020E192E68E0, 992 bytes long.
 Data: <&#208;].       .     > D0 5D 2E 19 0E 02 00 00 10 17 2E 19 0E 02 00 00 
{94} normal block at 0x0000020E192E1950, 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 0x0000020E192DD7E0, 16 bytes long.
 Data: < &#230;,             > 20 E6 2C 19 0E 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000020E192CE620, 40 bytes long.
 Data: <&#224;&#215;-     P .     > E0 D7 2D 19 0E 02 00 00 50 19 2E 19 0E 02 00 00 
{71} normal block at 0x0000020E192DDBF0, 16 bytes long.
 Data: < &#234;z&#191;&#247;           > 80 EA 7A BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020E192DD3D0, 16 bytes long.
 Data: <@&#233;z&#191;&#247;           > 40 E9 7A BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020E192DDBA0, 16 bytes long.
 Data: <&#248;Ww&#191;&#247;           > F8 57 77 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020E192DD4C0, 16 bytes long.
 Data: <&#216;Ww&#191;&#247;           > D8 57 77 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020E192DD880, 16 bytes long.
 Data: <P w&#191;&#247;           > 50 04 77 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020E192DD6A0, 16 bytes long.
 Data: <0 w&#191;&#247;           > 30 04 77 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020E192DD790, 16 bytes long.
 Data: <&#224; w&#191;&#247;           > E0 02 77 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020E192DE050, 16 bytes long.
 Data: <  w&#191;&#247;           > 10 04 77 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020E192DD650, 16 bytes long.
 Data: <p w&#191;&#247;           > 70 04 77 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020E192DDB00, 16 bytes long.
 Data: < &#192;u&#191;&#247;           > 18 C0 75 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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