Task 38628132

Name MCL1_RE_A06_A28_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND9676_2
Workunit 31577592
Created 24 Apr 2026, 16:11:51 UTC
Sent 24 Apr 2026, 16:12:31 UTC
Report deadline 29 Apr 2026, 16:12:31 UTC
Received 24 Apr 2026, 20:52:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 552686
Run time 4 hours 7 min 8 sec
CPU time 4 hours 7 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,159.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 539.91 MB
Peak swap size 2.82 GB
Peak disk usage 1.44 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:15:18 (52696): wrapper (7.9.26016): starting
02:15:18 (52696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A28_0.pdb
QB_A06_A28_0.xml
QB_A06_A28.inpcrd
QB_A06_A28_input.yaml
QB_A06_A28.pdb
QB_A06_A28.prmtop
QB_A06_A28_sys.xml
run.bat
run.sh
02:20:13 (52696): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:20:13 (52696): 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 'E:\boincdata\slots\5\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 'E:\boincdata\slots\5\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
06:48:43 (52696): C:/Windows/system32/cmd.exe exited; CPU time 14828.562500
06:48:43 (52696): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 366816351 bytes.
Dumping objects ->
{3835256} normal block at 0x000001E9E0136400, 48 bytes long.
 Data: <PATH=E:\boincdat> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835245} normal block at 0x000001E9E2923420, 32 bytes long.
 Data: <HOME=E:\boincdat> 48 4F 4D 45 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835234} normal block at 0x000001E9E2923A20, 32 bytes long.
 Data: <TMP=E:\boincdata> 54 4D 50 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 61 
{3835223} normal block at 0x000001E9E2923C60, 32 bytes long.
 Data: <TEMP=E:\boincdat> 54 45 4D 50 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835212} normal block at 0x000001E9E2922CA0, 32 bytes long.
 Data: <TMPDIR=E:\boincd> 54 4D 50 44 49 52 3D 45 3A 5C 62 6F 69 6E 63 64 
{3835181} normal block at 0x000001E9E0136320, 48 bytes long.
 Data: <PATH=E:\boincdat> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
..\api\boinc_api.cpp(309) : {3835168} normal block at 0x000001E9E0127110, 8 bytes long.
 Data: <  i&#224;&#233;   > 00 00 69 E0 E9 01 00 00 
{3833959} normal block at 0x000001E9E0126850, 8 bytes long.
 Data: < j&#150;&#226;&#233;   > 20 6A 96 E2 E9 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E9E0121530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E9E0124220, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001E9E0136D20, 16 bytes long.
 Data: < { &#224;&#233;           > 08 7B 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E9E0137680, 16 bytes long.
 Data: <&#224;z &#224;&#233;           > E0 7A 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E9E0130B30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001E9E0136D70, 16 bytes long.
 Data: <&#184;z &#224;&#233;           > B8 7A 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E9E0137400, 16 bytes long.
 Data: < z &#224;&#233;           > 90 7A 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E9E0136F00, 16 bytes long.
 Data: <hz &#224;&#233;           > 68 7A 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E9E0136DC0, 16 bytes long.
 Data: <@z &#224;&#233;           > 40 7A 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E9E0136470, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001E9E0137130, 16 bytes long.
 Data: <&#216;" &#224;&#233;           > D8 22 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E9E0131550, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001E9E0136F50, 16 bytes long.
 Data: <&#176;" &#224;&#233;           > B0 22 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E9E0136BE0, 16 bytes long.
 Data: < " &#224;&#233;           > 88 22 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E9E0137630, 16 bytes long.
 Data: <`" &#224;&#233;           > 60 22 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E9E0136C30, 16 bytes long.
 Data: <8" &#224;&#233;           > 38 22 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E9E0136B90, 16 bytes long.
 Data: < " &#224;&#233;           > 10 22 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E9E01375E0, 16 bytes long.
 Data: <&#232;! &#224;&#233;           > E8 21 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E9E0130A70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001E9E0136C80, 16 bytes long.
 Data: <&#192;! &#224;&#233;           > C0 21 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E9E01321C0, 320 bytes long.
 Data: < l &#224;&#233;   p  &#224;&#233;   > 80 6C 13 E0 E9 01 00 00 70 0A 13 E0 E9 01 00 00 
{275} normal block at 0x000001E9E0137090, 16 bytes long.
 Data: < z &#224;&#233;           > 20 7A 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E9E0136E10, 16 bytes long.
 Data: <&#248;y &#224;&#233;           > F8 79 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E9E01308F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001E9E01372C0, 16 bytes long.
 Data: <&#208;y &#224;&#233;           > D0 79 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E9E0130A10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001E9E0136AF0, 16 bytes long.
 Data: < y &#224;&#233;           > 18 79 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E9E0137270, 16 bytes long.
 Data: <&#240;x &#224;&#233;           > F0 78 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E9E0136AA0, 16 bytes long.
 Data: <&#200;x &#224;&#233;           > C8 78 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E9E0136A50, 16 bytes long.
 Data: <&#160;x &#224;&#233;           > A0 78 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E9E0136B40, 16 bytes long.
 Data: <xx &#224;&#233;           > 78 78 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E9E0136A00, 16 bytes long.
 Data: <Px &#224;&#233;           > 50 78 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E9E01373B0, 16 bytes long.
 Data: <Pe &#224;&#233;           > 50 65 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E9E0136550, 40 bytes long.
 Data: <&#176;s &#224;&#233;    c &#224;&#233;   > B0 73 13 E0 E9 01 00 00 20 63 13 E0 E9 01 00 00 
{261} normal block at 0x000001E9E0137770, 16 bytes long.
 Data: <0x &#224;&#233;           > 30 78 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E9E01369B0, 16 bytes long.
 Data: < x &#224;&#233;           > 08 78 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E9E0130CB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001E9E0136EB0, 16 bytes long.
 Data: <&#224;w &#224;&#233;           > E0 77 13 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E9E01377E0, 992 bytes long.
 Data: <&#176;n &#224;&#233;   &#176;  &#224;&#233;   > B0 6E 13 E0 E9 01 00 00 B0 0C 13 E0 E9 01 00 00 
{93} normal block at 0x000001E9E0131010, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001E9E01270C0, 16 bytes long.
 Data: <&#208;  &#224;&#233;           > D0 0F 12 E0 E9 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E9E0120FD0, 40 bytes long.
 Data: <&#192;p &#224;&#233;      &#224;&#233;   > C0 70 12 E0 E9 01 00 00 10 10 13 E0 E9 01 00 00 
{70} normal block at 0x000001E9E0126F80, 16 bytes long.
 Data: < &#234;L&#162;&#246;           > 80 EA 4C A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E9E0126800, 16 bytes long.
 Data: <@&#233;L&#162;&#246;           > 40 E9 4C A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E9E0126D00, 16 bytes long.
 Data: <&#248;WI&#162;&#246;           > F8 57 49 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E9E0126EE0, 16 bytes long.
 Data: <&#216;WI&#162;&#246;           > D8 57 49 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E9E0126760, 16 bytes long.
 Data: <P I&#162;&#246;           > 50 04 49 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E9E0126710, 16 bytes long.
 Data: <0 I&#162;&#246;           > 30 04 49 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E9E0127250, 16 bytes long.
 Data: <&#224; I&#162;&#246;           > E0 02 49 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E9E0127390, 16 bytes long.
 Data: <  I&#162;&#246;           > 10 04 49 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E9E0127660, 16 bytes long.
 Data: <p I&#162;&#246;           > 70 04 49 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E9E0126B20, 16 bytes long.
 Data: < &#192;G&#162;&#246;           > 18 C0 47 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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