Task 38626360

Name MCL1_RE_A16_A15_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND5524_0
Workunit 31576464
Created 24 Apr 2026, 9:10:35 UTC
Sent 24 Apr 2026, 9:24:24 UTC
Report deadline 29 Apr 2026, 9:24:24 UTC
Received 24 Apr 2026, 14:18:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 541192
Run time 2 hours 16 min 42 sec
CPU time 2 hours 16 min 42 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 501.96 MB
Peak swap size 12.68 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:04:11 (46032): wrapper (7.9.26016): starting
14:04:11 (46032): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A15_0.pdb
QB_A16_A15_0.xml
QB_A16_A15.inpcrd
QB_A16_A15_input.yaml
QB_A16_A15.pdb
QB_A16_A15.prmtop
QB_A16_A15_sys.xml
run.bat
run.sh
14:04:12 (46032): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:04:12 (46032): 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
16:17:17 (46032): C:/Windows/system32/cmd.exe exited; CPU time 8202.500000
16:17:17 (46032): 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: 194000282 bytes.
Dumping objects ->
{3835584} normal block at 0x0000024BCEDC6030, 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 0x0000024BD0AF64E0, 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 0x0000024BD0AF66C0, 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 0x0000024BD0AF6CC0, 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 0x0000024BD0AF6DE0, 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 0x0000024BCEDC6340, 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 0x0000024BD0ABE7F0, 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 0x0000024BCEDB9F10, 8 bytes long.
 Data: <   &#207;K   > 00 00 19 CF 4B 02 00 00 
{3834715} normal block at 0x0000024BD0ABE250, 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 0x0000024BCEDB9CE0, 8 bytes long.
 Data: <p&#225;&#218;&#206;K   > 70 E1 DA CE 4B 02 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x0000024BCEDB1CE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000024BCEDB2410, 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 0x0000024BCEDC71A0, 16 bytes long.
 Data: < |&#220;&#206;K           > 18 7C DC CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000024BCEDC77E0, 16 bytes long.
 Data: <&#240;{&#220;&#206;K           > F0 7B DC CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000024BCEDC0C30, 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 0x0000024BCEDC7790, 16 bytes long.
 Data: <&#200;{&#220;&#206;K           > C8 7B DC CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000024BCEDC7150, 16 bytes long.
 Data: <&#160;{&#220;&#206;K           > A0 7B DC CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000024BCEDC6E30, 16 bytes long.
 Data: <x{&#220;&#206;K           > 78 7B DC CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000024BCEDC76A0, 16 bytes long.
 Data: <P{&#220;&#206;K           > 50 7B DC CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000024BCEDC5E70, 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 0x0000024BCEDC7650, 16 bytes long.
 Data: <  &#219;&#206;K           > 88 08 DB CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000024BCEDC0270, 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 0x0000024BCEDC7290, 16 bytes long.
 Data: <` &#219;&#206;K           > 60 08 DB CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024BCEDC6E80, 16 bytes long.
 Data: <8 &#219;&#206;K           > 38 08 DB CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024BCEDC6AC0, 16 bytes long.
 Data: <  &#219;&#206;K           > 10 08 DB CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024BCEDC7600, 16 bytes long.
 Data: <&#232; &#219;&#206;K           > E8 07 DB CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024BCEDC7100, 16 bytes long.
 Data: <&#192; &#219;&#206;K           > C0 07 DB CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024BCEDC75B0, 16 bytes long.
 Data: <  &#219;&#206;K           > 98 07 DB CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024BCEDC0390, 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 0x0000024BCEDC6BB0, 16 bytes long.
 Data: <p &#219;&#206;K           > 70 07 DB CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024BCEDB0770, 320 bytes long.
 Data: <&#176;k&#220;&#206;K     &#220;&#206;K   > B0 6B DC CE 4B 02 00 00 90 03 DC CE 4B 02 00 00 
{290} normal block at 0x0000024BCEDC7510, 16 bytes long.
 Data: <0{&#220;&#206;K           > 30 7B DC CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024BCEDC6A70, 16 bytes long.
 Data: < {&#220;&#206;K           > 08 7B DC CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024BCEDC0DB0, 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 0x0000024BCEDC6C50, 16 bytes long.
 Data: <&#224;z&#220;&#206;K           > E0 7A DC CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024BCEDC0870, 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 0x0000024BCEDC6980, 16 bytes long.
 Data: <(z&#220;&#206;K           > 28 7A DC CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024BCEDC6A20, 16 bytes long.
 Data: < z&#220;&#206;K           > 00 7A DC CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024BCEDC6B60, 16 bytes long.
 Data: <&#216;y&#220;&#206;K           > D8 79 DC CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024BCEDC7060, 16 bytes long.
 Data: <&#176;y&#220;&#206;K           > B0 79 DC CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024BCEDC7010, 16 bytes long.
 Data: < y&#220;&#206;K           > 88 79 DC CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024BCEDC74C0, 16 bytes long.
 Data: <`y&#220;&#206;K           > 60 79 DC CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024BCEDC6FC0, 16 bytes long.
 Data: <&#176;c&#220;&#206;K           > B0 63 DC CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024BCEDC63B0, 40 bytes long.
 Data: <&#192;o&#220;&#206;K   @c&#220;&#206;K   > C0 6F DC CE 4B 02 00 00 40 63 DC CE 4B 02 00 00 
{276} normal block at 0x0000024BCEDC6F20, 16 bytes long.
 Data: <@y&#220;&#206;K           > 40 79 DC CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024BCEDC7420, 16 bytes long.
 Data: < y&#220;&#206;K           > 18 79 DC CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024BCEDC0F90, 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 0x0000024BCEDC73D0, 16 bytes long.
 Data: <&#240;x&#220;&#206;K           > F0 78 DC CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024BCEDC78F0, 992 bytes long.
 Data: <&#208;s&#220;&#206;K     &#220;&#206;K   > D0 73 DC CE 4B 02 00 00 90 0F DC CE 4B 02 00 00 
{108} normal block at 0x0000024BCEDC0810, 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 0x0000024BCEDBA190, 16 bytes long.
 Data: <@&#221;&#218;&#206;K           > 40 DD DA CE 4B 02 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x0000024BCEDADD40, 40 bytes long.
 Data: < &#161;&#219;&#206;K     &#220;&#206;K   > 90 A1 DB CE 4B 02 00 00 10 08 DC CE 4B 02 00 00 
{85} normal block at 0x0000024BCEDBA550, 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 0x0000024BCEDB9C40, 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 0x0000024BCEDBA0F0, 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 0x0000024BCEDBA3C0, 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 0x0000024BCEDBA780, 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 0x0000024BCEDB9E70, 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 0x0000024BCEDBA410, 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 0x0000024BCEDBA5A0, 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 0x0000024BCEDBA0A0, 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 0x0000024BCEDB9DD0, 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