Task 38628978

Name MCL1_RE_A06_A30_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND2737_0
Workunit 31578537
Created 24 Apr 2026, 23:53:45 UTC
Sent 24 Apr 2026, 23:53:49 UTC
Report deadline 29 Apr 2026, 23:53:49 UTC
Received 25 Apr 2026, 5:42:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 160246
Run time 5 hours 27 min 42 sec
CPU time 5 hours 11 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,380.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 425.38 MB
Peak swap size 1.90 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:10:02 (5092): wrapper (7.9.26016): starting
01:10:02 (5092): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A30_0.pdb
QB_A06_A30_0.xml
QB_A06_A30.inpcrd
QB_A06_A30_input.yaml
QB_A06_A30.pdb
QB_A06_A30.prmtop
QB_A06_A30_sys.xml
run.bat
run.sh
01:10:18 (5092): Library/usr/bin/tar.exe exited; CPU time 0.046875
01:10:18 (5092): 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 'G:\BOINC\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 'G:\BOINC\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
06:37:23 (5092): C:/Windows/system32/cmd.exe exited; CPU time 18717.140625
06:37:23 (5092): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 316297560 bytes.
Dumping objects ->
{3835228} normal block at 0x000002538F306250, 48 bytes long.
 Data: <PATH=G:\BOINC\sl> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835217} normal block at 0x0000025390FF7D80, 32 bytes long.
 Data: <HOME=G:\BOINC\sl> 48 4F 4D 45 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835206} normal block at 0x0000025390FF76C0, 32 bytes long.
 Data: <TMP=G:\BOINC\slo> 54 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835195} normal block at 0x0000025390FF7B40, 32 bytes long.
 Data: <TEMP=G:\BOINC\sl> 54 45 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835184} normal block at 0x0000025390FF7900, 32 bytes long.
 Data: <TMPDIR=G:\BOINC\> 54 4D 50 44 49 52 3D 47 3A 5C 42 4F 49 4E 43 5C 
{3835153} normal block at 0x000002538F306790, 48 bytes long.
 Data: <PATH=G:\BOINC\sl> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835142} normal block at 0x0000025390FBDAD0, 85 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) : {3835139} normal block at 0x000002538F2FDEB0, 8 bytes long.
 Data: <  &#206; S   > 00 00 CE 90 53 02 00 00 
{3834537} normal block at 0x0000025390FBDE90, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002538F2FDE10, 8 bytes long.
 Data: < &#235;= S   > 80 EB 3D 8F 53 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002538F2F2230, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002538F2EF6E0, 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 0x000002538F307480, 16 bytes long.
 Data: < {0 S           > 88 7B 30 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002538F307160, 16 bytes long.
 Data: <`{0 S           > 60 7B 30 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002538F301050, 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 0x000002538F306E40, 16 bytes long.
 Data: <8{0 S           > 38 7B 30 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002538F3075C0, 16 bytes long.
 Data: < {0 S           > 10 7B 30 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002538F306D50, 16 bytes long.
 Data: <&#232;z0 S           > E8 7A 30 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002538F306A80, 16 bytes long.
 Data: <&#192;z0 S           > C0 7A 30 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002538F306640, 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 0x000002538F3076B0, 16 bytes long.
 Data: <  / S           > 88 02 2F 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002538F3015F0, 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 0x000002538F307430, 16 bytes long.
 Data: <` / S           > 60 02 2F 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002538F306C10, 16 bytes long.
 Data: <8 / S           > 38 02 2F 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002538F3068A0, 16 bytes long.
 Data: <  / S           > 10 02 2F 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002538F3077A0, 16 bytes long.
 Data: <&#232; / S           > E8 01 2F 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002538F3070C0, 16 bytes long.
 Data: <&#192; / S           > C0 01 2F 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002538F307020, 16 bytes long.
 Data: <  / S           > 98 01 2F 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002538F300AB0, 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 0x000002538F306EE0, 16 bytes long.
 Data: <p / S           > 70 01 2F 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002538F2F0170, 320 bytes long.
 Data: <&#224;n0 S   &#176; 0 S   > E0 6E 30 8F 53 02 00 00 B0 0A 30 8F 53 02 00 00 
{276} normal block at 0x000002538F307070, 16 bytes long.
 Data: <&#160;z0 S           > A0 7A 30 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002538F3074D0, 16 bytes long.
 Data: <xz0 S           > 78 7A 30 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002538F3013B0, 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 0x000002538F306DF0, 16 bytes long.
 Data: <Pz0 S           > 50 7A 30 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002538F301350, 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 0x000002538F3072F0, 16 bytes long.
 Data: < y0 S           > 98 79 30 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002538F306B70, 16 bytes long.
 Data: <py0 S           > 70 79 30 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002538F3071B0, 16 bytes long.
 Data: <Hy0 S           > 48 79 30 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002538F306FD0, 16 bytes long.
 Data: < y0 S           > 20 79 30 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002538F307570, 16 bytes long.
 Data: <&#248;x0 S           > F8 78 30 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002538F307610, 16 bytes long.
 Data: <&#208;x0 S           > D0 78 30 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002538F307250, 16 bytes long.
 Data: < `0 S           > 90 60 30 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002538F306090, 40 bytes long.
 Data: <Pr0 S    g0 S   > 50 72 30 8F 53 02 00 00 90 67 30 8F 53 02 00 00 
{262} normal block at 0x000002538F307520, 16 bytes long.
 Data: <&#176;x0 S           > B0 78 30 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002538F306BC0, 16 bytes long.
 Data: < x0 S           > 88 78 30 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002538F3012F0, 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 0x000002538F3069E0, 16 bytes long.
 Data: <`x0 S           > 60 78 30 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002538F307860, 992 bytes long.
 Data: <&#224;i0 S   &#240; 0 S   > E0 69 30 8F 53 02 00 00 F0 12 30 8F 53 02 00 00 
{94} normal block at 0x000002538F301110, 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 0x000002538F2FD230, 16 bytes long.
 Data: < g0 S           > 20 67 30 8F 53 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002538F306720, 40 bytes long.
 Data: <0&#210;/ S     0 S   > 30 D2 2F 8F 53 02 00 00 10 11 30 8F 53 02 00 00 
{71} normal block at 0x000002538F2FDDC0, 16 bytes long.
 Data: < &#234;&#200;g&#246;           > 80 EA C8 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002538F2FD550, 16 bytes long.
 Data: <@&#233;&#200;g&#246;           > 40 E9 C8 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002538F2FDAA0, 16 bytes long.
 Data: <&#248;W&#197;g&#246;           > F8 57 C5 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002538F2FD8C0, 16 bytes long.
 Data: <&#216;W&#197;g&#246;           > D8 57 C5 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002538F2FDA00, 16 bytes long.
 Data: <P &#197;g&#246;           > 50 04 C5 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002538F2FD050, 16 bytes long.
 Data: <0 &#197;g&#246;           > 30 04 C5 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002538F2FDBE0, 16 bytes long.
 Data: <&#224; &#197;g&#246;           > E0 02 C5 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002538F2FDD20, 16 bytes long.
 Data: <  &#197;g&#246;           > 10 04 C5 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002538F2FD2D0, 16 bytes long.
 Data: <p &#197;g&#246;           > 70 04 C5 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002538F2FD460, 16 bytes long.
 Data: < &#192;&#195;g&#246;           > 18 C0 C3 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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