Task 38605536

Name MCL1_A01_A27_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND4109_1
Workunit 31559407
Created 13 Apr 2026, 20:33:05 UTC
Sent 13 Apr 2026, 20:33:11 UTC
Report deadline 18 Apr 2026, 20:33:11 UTC
Received 15 Apr 2026, 14:48:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650214
Run time 4 hours 33 min 34 sec
CPU time 4 hours 33 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,772.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 475.75 MB
Peak swap size 11.13 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:21:59 (13632): wrapper (7.9.26016): starting
12:21:59 (13632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A27_0.pdb
QB_A01_A27_0.xml
QB_A01_A27.inpcrd
QB_A01_A27_input.yaml
QB_A01_A27.pdb
QB_A01_A27.prmtop
QB_A01_A27_sys.xml
run.bat
run.sh
12:22:01 (13632): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:22:01 (13632): 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\33\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\33\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
16:47:50 (13632): C:/Windows/system32/cmd.exe exited; CPU time 16414.250000
16:47:50 (13632): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 271033445 bytes.
Dumping objects ->
{3835297} normal block at 0x000001D541E21B10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x000001D541E211E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000001D541E214F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x000001D541E21170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001D541E21950, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x000001D541DFB810, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000001D541E5D2E0, 102 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) : {3835208} normal block at 0x000001D5402D7120, 8 bytes long.
 Data: <  +@&#213;   > 00 00 2B 40 D5 01 00 00 
{3834570} normal block at 0x000001D541E5D4F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001D5402D6B30, 8 bytes long.
 Data: <  &#226;A&#213;   > 20 1E E2 41 D5 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001D5402E10F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D5402CADD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001D5402E24A0, 16 bytes long.
 Data: <(7.@&#213;           > 28 37 2E 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D5402E2F90, 16 bytes long.
 Data: < 7.@&#213;           > 00 37 2E 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D5402DCD00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001D5402E2EA0, 16 bytes long.
 Data: <&#216;6.@&#213;           > D8 36 2E 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D5402E23B0, 16 bytes long.
 Data: <&#176;6.@&#213;           > B0 36 2E 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D5402E2590, 16 bytes long.
 Data: < 6.@&#213;           > 88 36 2E 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D5402E2680, 16 bytes long.
 Data: <`6.@&#213;           > 60 36 2E 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D5402DB300, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001D5402E2A90, 16 bytes long.
 Data: <&#232;&#194;-@&#213;           > E8 C2 2D 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D5402DD000, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001D5402E20E0, 16 bytes long.
 Data: <&#192;&#194;-@&#213;           > C0 C2 2D 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D5402E2F40, 16 bytes long.
 Data: < &#194;-@&#213;           > 98 C2 2D 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D5402E2E00, 16 bytes long.
 Data: <p&#194;-@&#213;           > 70 C2 2D 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D5402E27C0, 16 bytes long.
 Data: <H&#194;-@&#213;           > 48 C2 2D 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D5402E22C0, 16 bytes long.
 Data: < &#194;-@&#213;           > 20 C2 2D 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D5402E2A40, 16 bytes long.
 Data: <&#248;&#193;-@&#213;           > F8 C1 2D 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D5402DCAC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001D5402E2090, 16 bytes long.
 Data: <&#208;&#193;-@&#213;           > D0 C1 2D 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D5402DC1D0, 320 bytes long.
 Data: <  .@&#213;   &#192;&#202;-@&#213;   > 90 20 2E 40 D5 01 00 00 C0 CA 2D 40 D5 01 00 00 
{269} normal block at 0x000001D5402E2EF0, 16 bytes long.
 Data: <@6.@&#213;           > 40 36 2E 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D5402E2450, 16 bytes long.
 Data: < 6.@&#213;           > 18 36 2E 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D5402DCB80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001D5402E2360, 16 bytes long.
 Data: <&#240;5.@&#213;           > F0 35 2E 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D5402DD480, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001D5402E2630, 16 bytes long.
 Data: <85.@&#213;           > 38 35 2E 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D5402E2E50, 16 bytes long.
 Data: < 5.@&#213;           > 10 35 2E 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D5402E2400, 16 bytes long.
 Data: <&#232;4.@&#213;           > E8 34 2E 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D5402E2270, 16 bytes long.
 Data: <&#192;4.@&#213;           > C0 34 2E 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D5402E2B80, 16 bytes long.
 Data: < 4.@&#213;           > 98 34 2E 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D5402E2DB0, 16 bytes long.
 Data: <p4.@&#213;           > 70 34 2E 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D5402E2540, 16 bytes long.
 Data: <P&#180;-@&#213;           > 50 B4 2D 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D5402DB450, 40 bytes long.
 Data: <@%.@&#213;    &#184;&#223;A&#213;   > 40 25 2E 40 D5 01 00 00 10 B8 DF 41 D5 01 00 00 
{255} normal block at 0x000001D5402E2D60, 16 bytes long.
 Data: <P4.@&#213;           > 50 34 2E 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D5402E2900, 16 bytes long.
 Data: <(4.@&#213;           > 28 34 2E 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D5402DC8E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001D5402E2D10, 16 bytes long.
 Data: < 4.@&#213;           > 00 34 2E 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001D5402E3400, 992 bytes long.
 Data: < -.@&#213;   &#224;&#200;-@&#213;   > 10 2D 2E 40 D5 01 00 00 E0 C8 2D 40 D5 01 00 00 
{87} normal block at 0x000001D5402DCE20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001D5402D6CC0, 16 bytes long.
 Data: <`&#176;-@&#213;           > 60 B0 2D 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001D5402DB060, 40 bytes long.
 Data: <&#192;l-@&#213;    &#206;-@&#213;   > C0 6C 2D 40 D5 01 00 00 20 CE 2D 40 D5 01 00 00 
{64} normal block at 0x000001D5402D6540, 16 bytes long.
 Data: < &#234;&#149;j&#246;           > 80 EA 95 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D5402D6F40, 16 bytes long.
 Data: <@&#233;&#149;j&#246;           > 40 E9 95 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D5402D6B80, 16 bytes long.
 Data: <&#248;W&#146;j&#246;           > F8 57 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D5402D6C70, 16 bytes long.
 Data: <&#216;W&#146;j&#246;           > D8 57 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D5402D6E00, 16 bytes long.
 Data: <P &#146;j&#246;           > 50 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D5402D6A40, 16 bytes long.
 Data: <0 &#146;j&#246;           > 30 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D5402D63B0, 16 bytes long.
 Data: <&#224; &#146;j&#246;           > E0 02 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D5402D68B0, 16 bytes long.
 Data: <  &#146;j&#246;           > 10 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D5402D6900, 16 bytes long.
 Data: <p &#146;j&#246;           > 70 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D5402D6C20, 16 bytes long.
 Data: < &#192; j&#246;           > 18 C0 90 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra