Task 38631186

Name MCL1_RE_A15_A04_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1_RE-3-6-RND0870_0
Workunit 31580320
Created 25 Apr 2026, 20:19:03 UTC
Sent 25 Apr 2026, 20:19:14 UTC
Report deadline 30 Apr 2026, 20:19:14 UTC
Received 25 Apr 2026, 23:39:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641842
Run time 3 hours 10 min 4 sec
CPU time 3 hours 7 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,398.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 452.49 MB
Peak swap size 6.50 GB
Peak disk usage 3.29 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:30:31 (15888): wrapper (7.9.26016): starting
15:30:31 (15888): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A04_0.pdb
QB_A15_A04_0.xml
QB_A15_A04.inpcrd
QB_A15_A04_input.yaml
QB_A15_A04.pdb
QB_A15_A04.prmtop
QB_A15_A04_sys.xml
run.bat
run.sh
15:30:32 (15888): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:30:32 (15888): 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\1\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\1\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
18:39:02 (15888): C:/Windows/system32/cmd.exe exited; CPU time 11243.906250
18:39:02 (15888): 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: 194273435 bytes.
Dumping objects ->
{3835254} normal block at 0x000001922A492A40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x00000192286C4020, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x00000192286C4090, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835221} normal block at 0x00000192286C3FB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x00000192286C3CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835179} normal block at 0x000001922A4030B0, 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) : {3835166} normal block at 0x00000192286BD910, 8 bytes long.
 Data: <  &#175;(&#146;   > 00 00 AF 28 92 01 00 00 
{3833959} normal block at 0x00000192286BD050, 8 bytes long.
 Data: < !F*&#146;   > 90 21 46 2A 92 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000192286B0A00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000192286B1960, 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 0x00000192286C47F0, 16 bytes long.
 Data: <&#248;Xl(&#146;           > F8 58 6C 28 92 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000192286C53D0, 16 bytes long.
 Data: <&#208;Xl(&#146;           > D0 58 6C 28 92 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000192286C0D30, 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 0x00000192286C52E0, 16 bytes long.
 Data: <&#168;Xl(&#146;           > A8 58 6C 28 92 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000192286C5330, 16 bytes long.
 Data: < Xl(&#146;           > 80 58 6C 28 92 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000192286C51A0, 16 bytes long.
 Data: <XXl(&#146;           > 58 58 6C 28 92 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000192286C49D0, 16 bytes long.
 Data: <0Xl(&#146;           > 30 58 6C 28 92 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000192286C3BC0, 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 0x00000192286C4890, 16 bytes long.
 Data: <  k(&#146;           > 88 07 6B 28 92 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000192286C1810, 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 0x00000192286C5380, 16 bytes long.
 Data: <` k(&#146;           > 60 07 6B 28 92 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000192286C4980, 16 bytes long.
 Data: <8 k(&#146;           > 38 07 6B 28 92 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000192286C4AC0, 16 bytes long.
 Data: <  k(&#146;           > 10 07 6B 28 92 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000192286C5510, 16 bytes long.
 Data: <&#232; k(&#146;           > E8 06 6B 28 92 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000192286C4CF0, 16 bytes long.
 Data: <&#192; k(&#146;           > C0 06 6B 28 92 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000192286C4D90, 16 bytes long.
 Data: <  k(&#146;           > 98 06 6B 28 92 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000192286C0D90, 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 0x00000192286C47A0, 16 bytes long.
 Data: <p k(&#146;           > 70 06 6B 28 92 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000192286B0670, 320 bytes long.
 Data: <&#160;Gl(&#146;     l(&#146;   > A0 47 6C 28 92 01 00 00 90 0D 6C 28 92 01 00 00 
{275} normal block at 0x00000192286C4700, 16 bytes long.
 Data: < Xl(&#146;           > 10 58 6C 28 92 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000192286C4F70, 16 bytes long.
 Data: <&#232;Wl(&#146;           > E8 57 6C 28 92 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000192286C1150, 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 0x00000192286C54C0, 16 bytes long.
 Data: <&#192;Wl(&#146;           > C0 57 6C 28 92 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000192286C14B0, 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 0x00000192286C4610, 16 bytes long.
 Data: < Wl(&#146;           > 08 57 6C 28 92 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000192286C4750, 16 bytes long.
 Data: <&#224;Vl(&#146;           > E0 56 6C 28 92 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000192286C4660, 16 bytes long.
 Data: <&#184;Vl(&#146;           > B8 56 6C 28 92 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000192286C4ED0, 16 bytes long.
 Data: < Vl(&#146;           > 90 56 6C 28 92 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000192286C5060, 16 bytes long.
 Data: <hVl(&#146;           > 68 56 6C 28 92 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000192286C4930, 16 bytes long.
 Data: <@Vl(&#146;           > 40 56 6C 28 92 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000192286C5240, 16 bytes long.
 Data: < Al(&#146;           > 00 41 6C 28 92 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000192286C4100, 40 bytes long.
 Data: <@Rl(&#146;   &#176;0@*&#146;   > 40 52 6C 28 92 01 00 00 B0 30 40 2A 92 01 00 00 
{261} normal block at 0x00000192286C4A70, 16 bytes long.
 Data: < Vl(&#146;           > 20 56 6C 28 92 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000192286C5470, 16 bytes long.
 Data: <&#248;Ul(&#146;           > F8 55 6C 28 92 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000192286C1210, 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 0x00000192286C4CA0, 16 bytes long.
 Data: <&#208;Ul(&#146;           > D0 55 6C 28 92 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000192286C55D0, 992 bytes long.
 Data: <&#160;Ll(&#146;     l(&#146;   > A0 4C 6C 28 92 01 00 00 10 12 6C 28 92 01 00 00 
{93} normal block at 0x00000192286C0C70, 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 0x00000192286BD640, 16 bytes long.
 Data: < &#211;j(&#146;           > 20 D3 6A 28 92 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000192286AD320, 40 bytes long.
 Data: <@&#214;k(&#146;   p l(&#146;   > 40 D6 6B 28 92 01 00 00 70 0C 6C 28 92 01 00 00 
{70} normal block at 0x00000192286BDA00, 16 bytes long.
 Data: < &#234; &#199;&#247;           > 80 EA 0F C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000192286BD320, 16 bytes long.
 Data: <@&#233; &#199;&#247;           > 40 E9 0F C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000192286BD5F0, 16 bytes long.
 Data: <&#248;W &#199;&#247;           > F8 57 0C C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000192286BD5A0, 16 bytes long.
 Data: <&#216;W &#199;&#247;           > D8 57 0C C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000192286BDC30, 16 bytes long.
 Data: <P  &#199;&#247;           > 50 04 0C C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000192286BD8C0, 16 bytes long.
 Data: <0  &#199;&#247;           > 30 04 0C C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000192286BD820, 16 bytes long.
 Data: <&#224;  &#199;&#247;           > E0 02 0C C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000192286BD780, 16 bytes long.
 Data: <   &#199;&#247;           > 10 04 0C C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000192286BD500, 16 bytes long.
 Data: <p  &#199;&#247;           > 70 04 0C C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000192286BDE10, 16 bytes long.
 Data: < &#192; &#199;&#247;           > 18 C0 0A C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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