Task 38626524

Name MCL1_RE_A39_A38_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-0-6-RND8377_0
Workunit 31576622
Created 24 Apr 2026, 9:17:22 UTC
Sent 24 Apr 2026, 9:24:24 UTC
Report deadline 29 Apr 2026, 9:24:24 UTC
Received 24 Apr 2026, 16:38:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 541192
Run time 2 hours 23 min 31 sec
CPU time 2 hours 23 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,233.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 511.54 MB
Peak swap size 12.71 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:19:05 (50980): wrapper (7.9.26016): starting
16:19:05 (50980): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A38_0.pdb
QB_A39_A38_0.xml
QB_A39_A38.inpcrd
QB_A39_A38_input.yaml
QB_A39_A38.pdb
QB_A39_A38.prmtop
QB_A39_A38_sys.xml
run.bat
run.sh
16:19:06 (50980): Library/usr/bin/tar.exe exited; CPU time 0.125000
16:19:06 (50980): 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 'J:\BOINC\data\slots\29\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 'J:\BOINC\data\slots\29\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
18:38:08 (50980): C:/Windows/system32/cmd.exe exited; CPU time 8611.562500
18:38:08 (50980): 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: 202886984 bytes.
Dumping objects ->
{3835584} normal block at 0x000001D36E375640, 48 bytes long.
 Data: <PATH=J:\BOINC\da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835573} normal block at 0x000001D3700C11B0, 32 bytes long.
 Data: <HOME=J:\BOINC\da> 48 4F 4D 45 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835562} normal block at 0x000001D3700C0C70, 32 bytes long.
 Data: <TMP=J:\BOINC\dat> 54 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 74 
{3835551} normal block at 0x000001D3700C0670, 32 bytes long.
 Data: <TEMP=J:\BOINC\da> 54 45 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835540} normal block at 0x000001D3700C1B70, 32 bytes long.
 Data: <TMPDIR=J:\BOINC\> 54 4D 50 44 49 52 3D 4A 3A 5C 42 4F 49 4E 43 5C 
{3835509} normal block at 0x000001D36E375800, 48 bytes long.
 Data: <PATH=J:\BOINC\da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835498} normal block at 0x000001D37008F1B0, 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) : {3835495} normal block at 0x000001D36E36A0E0, 8 bytes long.
 Data: <  /n&#211;   > 00 00 2F 6E D3 01 00 00 
{3834715} normal block at 0x000001D37008E5D0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833989} normal block at 0x000001D36E369A50, 8 bytes long.
 Data: <p&#235;Dn&#211;   > 70 EB 44 6E D3 01 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000001D36E35F7C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000001D36E362250, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{310} normal block at 0x000001D36E376F60, 16 bytes long.
 Data: < v7n&#211;           > 18 76 37 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001D36E3769C0, 16 bytes long.
 Data: <&#240;u7n&#211;           > F0 75 37 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001D36E36FBF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{307} normal block at 0x000001D36E376A60, 16 bytes long.
 Data: <&#200;u7n&#211;           > C8 75 37 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001D36E376970, 16 bytes long.
 Data: <&#160;u7n&#211;           > A0 75 37 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001D36E376920, 16 bytes long.
 Data: <xu7n&#211;           > 78 75 37 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001D36E3766F0, 16 bytes long.
 Data: <Pu7n&#211;           > 50 75 37 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001D36E375A30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{302} normal block at 0x000001D36E376650, 16 bytes long.
 Data: <X 6n&#211;           > 58 0A 36 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001D36E370AF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{300} normal block at 0x000001D36E376600, 16 bytes long.
 Data: <0 6n&#211;           > 30 0A 36 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D36E376B50, 16 bytes long.
 Data: <  6n&#211;           > 08 0A 36 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D36E3763D0, 16 bytes long.
 Data: <&#224;	6n&#211;           > E0 09 36 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D36E376F10, 16 bytes long.
 Data: <&#184;	6n&#211;           > B8 09 36 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D36E3768D0, 16 bytes long.
 Data: < 	6n&#211;           > 90 09 36 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D36E376E20, 16 bytes long.
 Data: <h	6n&#211;           > 68 09 36 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D36E36FEF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{292} normal block at 0x000001D36E376380, 16 bytes long.
 Data: <@	6n&#211;           > 40 09 36 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D36E360940, 320 bytes long.
 Data: < c7n&#211;   &#240;&#254;6n&#211;   > 80 63 37 6E D3 01 00 00 F0 FE 36 6E D3 01 00 00 
{290} normal block at 0x000001D36E377280, 16 bytes long.
 Data: <0u7n&#211;           > 30 75 37 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D36E376EC0, 16 bytes long.
 Data: < u7n&#211;           > 08 75 37 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D36E370010, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{287} normal block at 0x000001D36E376510, 16 bytes long.
 Data: <&#224;t7n&#211;           > E0 74 37 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D36E36FE90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{285} normal block at 0x000001D36E376BA0, 16 bytes long.
 Data: <(t7n&#211;           > 28 74 37 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D36E376DD0, 16 bytes long.
 Data: < t7n&#211;           > 00 74 37 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D36E376880, 16 bytes long.
 Data: <&#216;s7n&#211;           > D8 73 37 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D36E3770A0, 16 bytes long.
 Data: <&#176;s7n&#211;           > B0 73 37 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D36E3771E0, 16 bytes long.
 Data: < s7n&#211;           > 88 73 37 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D36E377190, 16 bytes long.
 Data: <`s7n&#211;           > 60 73 37 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D36E3764C0, 16 bytes long.
 Data: <&#240;[7n&#211;           > F0 5B 37 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D36E375BF0, 40 bytes long.
 Data: <&#192;d7n&#211;    X7n&#211;   > C0 64 37 6E D3 01 00 00 00 58 37 6E D3 01 00 00 
{276} normal block at 0x000001D36E376420, 16 bytes long.
 Data: <@s7n&#211;           > 40 73 37 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D36E376830, 16 bytes long.
 Data: < s7n&#211;           > 18 73 37 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D36E3700D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{273} normal block at 0x000001D36E3765B0, 16 bytes long.
 Data: <&#240;r7n&#211;           > F0 72 37 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D36E3772F0, 992 bytes long.
 Data: <&#176;e7n&#211;   &#208; 7n&#211;   > B0 65 37 6E D3 01 00 00 D0 00 37 6E D3 01 00 00 
{108} normal block at 0x000001D36E370430, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{107} normal block at 0x000001D36E369A00, 16 bytes long.
 Data: < &#203;5n&#211;           > 10 CB 35 6E D3 01 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x000001D36E35CB10, 40 bytes long.
 Data: < &#154;6n&#211;   0 7n&#211;   > 00 9A 36 6E D3 01 00 00 30 04 37 6E D3 01 00 00 
{85} normal block at 0x000001D36E369C30, 16 bytes long.
 Data: < &#234;&#161; &#246;           > 80 EA A1 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001D36E36A2C0, 16 bytes long.
 Data: <@&#233;&#161; &#246;           > 40 E9 A1 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001D36E3698C0, 16 bytes long.
 Data: <&#248;W&#158; &#246;           > F8 57 9E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001D36E369F50, 16 bytes long.
 Data: <&#216;W&#158; &#246;           > D8 57 9E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001D36E369870, 16 bytes long.
 Data: <P &#158; &#246;           > 50 04 9E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001D36E36A220, 16 bytes long.
 Data: <0 &#158; &#246;           > 30 04 9E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001D36E369960, 16 bytes long.
 Data: <&#224; &#158; &#246;           > E0 02 9E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001D36E36A630, 16 bytes long.
 Data: <  &#158; &#246;           > 10 04 9E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001D36E369EB0, 16 bytes long.
 Data: <p &#158; &#246;           > 70 04 9E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001D36E36A1D0, 16 bytes long.
 Data: < &#192;&#156; &#246;           > 18 C0 9C 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra