Task 38628353

Name MCL1_RE_A33_A38_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND4552_0
Workunit 31578010
Created 24 Apr 2026, 17:59:14 UTC
Sent 24 Apr 2026, 17:59:37 UTC
Report deadline 29 Apr 2026, 17:59:37 UTC
Received 24 Apr 2026, 23:53:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 160246
Run time 5 hours 22 min 18 sec
CPU time 5 hours 9 min 39 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 427.33 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>
19:14:59 (16824): wrapper (7.9.26016): starting
19:14:59 (16824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A38_0.pdb
QB_A33_A38_0.xml
QB_A33_A38.inpcrd
QB_A33_A38_input.yaml
QB_A33_A38.pdb
QB_A33_A38.prmtop
QB_A33_A38_sys.xml
run.bat
run.sh
19:15:23 (16824): Library/usr/bin/tar.exe exited; CPU time 0.062500
19:15:23 (16824): 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
00:40:21 (16824): C:/Windows/system32/cmd.exe exited; CPU time 18579.031250
00:40:21 (16824): 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: 314292696 bytes.
Dumping objects ->
{3835228} normal block at 0x000001152F8D5790, 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 0x0000011531431870, 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 0x0000011531431630, 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 0x0000011531431210, 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 0x0000011531431E70, 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 0x000001152F8D5090, 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 0x00000115313FC2A0, 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 0x000001152F8CDEE0, 8 bytes long.
 Data: <  &#192;/    > 00 00 C0 2F 15 01 00 00 
{3834537} normal block at 0x00000115313FC8E0, 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 0x000001152F8CDE90, 8 bytes long.
 Data: <@&#216;&#139;/    > 40 D8 8B 2F 15 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001152F8C0C30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001152F8C1A50, 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 0x000001152F8D5E40, 16 bytes long.
 Data: < k /            > 88 6B 8D 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001152F8D5DA0, 16 bytes long.
 Data: <`k /            > 60 6B 8D 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001152F8D1640, 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 0x000001152F8D6480, 16 bytes long.
 Data: <8k /            > 38 6B 8D 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001152F8D6750, 16 bytes long.
 Data: < k /            > 10 6B 8D 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001152F8D5CB0, 16 bytes long.
 Data: <&#232;j /            > E8 6A 8D 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001152F8D6070, 16 bytes long.
 Data: <&#192;j /            > C0 6A 8D 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001152F8D5640, 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 0x000001152F8D5C60, 16 bytes long.
 Data: < &#243;&#139;/            > 98 F3 8B 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001152F8D1760, 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 0x000001152F8D5C10, 16 bytes long.
 Data: <p&#243;&#139;/            > 70 F3 8B 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001152F8D5B70, 16 bytes long.
 Data: <H&#243;&#139;/            > 48 F3 8B 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001152F8D60C0, 16 bytes long.
 Data: < &#243;&#139;/            > 20 F3 8B 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001152F8D63E0, 16 bytes long.
 Data: <&#248;&#242;&#139;/            > F8 F2 8B 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001152F8D5E90, 16 bytes long.
 Data: <&#208;&#242;&#139;/            > D0 F2 8B 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001152F8D65C0, 16 bytes long.
 Data: <&#168;&#242;&#139;/            > A8 F2 8B 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001152F8D15E0, 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 0x000001152F8D5EE0, 16 bytes long.
 Data: < &#242;&#139;/            > 80 F2 8B 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001152F8BF280, 320 bytes long.
 Data: <&#224;^ /    &#224;  /    > E0 5E 8D 2F 15 01 00 00 E0 15 8D 2F 15 01 00 00 
{276} normal block at 0x000001152F8D6570, 16 bytes long.
 Data: <&#160;j /            > A0 6A 8D 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001152F8D5B20, 16 bytes long.
 Data: <xj /            > 78 6A 8D 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001152F8D19A0, 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 0x000001152F8D62F0, 16 bytes long.
 Data: <Pj /            > 50 6A 8D 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001152F8D0FE0, 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 0x000001152F8D6390, 16 bytes long.
 Data: < i /            > 98 69 8D 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001152F8D5AD0, 16 bytes long.
 Data: <pi /            > 70 69 8D 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001152F8D5D00, 16 bytes long.
 Data: <Hi /            > 48 69 8D 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001152F8D59E0, 16 bytes long.
 Data: < i /            > 20 69 8D 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001152F8D6610, 16 bytes long.
 Data: <&#248;h /            > F8 68 8D 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001152F8D58F0, 16 bytes long.
 Data: <&#208;h /            > D0 68 8D 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001152F8D66B0, 16 bytes long.
 Data: <`U /            > 60 55 8D 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001152F8D5560, 40 bytes long.
 Data: <&#176;f /     P /    > B0 66 8D 2F 15 01 00 00 90 50 8D 2F 15 01 00 00 
{262} normal block at 0x000001152F8D58A0, 16 bytes long.
 Data: <&#176;h /            > B0 68 8D 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001152F8D5DF0, 16 bytes long.
 Data: < h /            > 88 68 8D 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001152F8D13A0, 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 0x000001152F8D5BC0, 16 bytes long.
 Data: <`h /            > 60 68 8D 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001152F8D6860, 992 bytes long.
 Data: <&#192;[ /    &#160;  /    > C0 5B 8D 2F 15 01 00 00 A0 13 8D 2F 15 01 00 00 
{94} normal block at 0x000001152F8D1AC0, 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 0x000001152F8CD5D0, 16 bytes long.
 Data: <0&#230;&#139;/            > 30 E6 8B 2F 15 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001152F8BE630, 40 bytes long.
 Data: <&#208;&#213;&#140;/    &#192;  /    > D0 D5 8C 2F 15 01 00 00 C0 1A 8D 2F 15 01 00 00 
{71} normal block at 0x000001152F8CE0C0, 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 0x000001152F8CD530, 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 0x000001152F8CDA80, 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 0x000001152F8CE020, 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 0x000001152F8CD6C0, 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 0x000001152F8CD990, 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 0x000001152F8CDF30, 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 0x000001152F8CD670, 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 0x000001152F8CDDA0, 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 0x000001152F8CDFD0, 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>
]]>


©2026 Universitat Pompeu Fabra