Task 38609409

Name MCL1_A13_A22_r0_4-QUICO_ATM_OpenFF_MCL1-3-6-RND0677_1
Workunit 31562470
Created 14 Apr 2026, 23:29:48 UTC
Sent 14 Apr 2026, 23:30:11 UTC
Report deadline 19 Apr 2026, 23:30:11 UTC
Received 16 Apr 2026, 4:56:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615690
Run time 4 hours 20 min 14 sec
CPU time 4 hours 4 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,950.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 487.42 MB
Peak swap size 6.51 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:37:30 (11956): wrapper (7.9.26016): starting
02:37:30 (11956): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A22_0.pdb
QB_A13_A22_0.xml
QB_A13_A22.inpcrd
QB_A13_A22_input.yaml
QB_A13_A22.pdb
QB_A13_A22.prmtop
QB_A13_A22_sys.xml
run.bat
run.sh
02:37:31 (11956): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:37:31 (11956): 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\0\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\0\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
06:56:07 (11956): C:/Windows/system32/cmd.exe exited; CPU time 14656.312500
06:56:07 (11956): called boinc_finish(0)
0 bytes in 0 Free Blocks.
776 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: 495362924 bytes.
Dumping objects ->
{3835544} normal block at 0x000001D2AB2A0CA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835533} normal block at 0x000001D2AB2A0BC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x000001D2AB2A0A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835511} normal block at 0x000001D2AB2A0840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835500} normal block at 0x000001D2AB2A0E60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835469} normal block at 0x000001D2AB3AD940, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835458} normal block at 0x000001D2A981DAA0, 260 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) : {3835455} normal block at 0x000001D2A982FCB0, 8 bytes long.
 Data: <  &#179;&#169;&#210;   > 00 00 B3 A9 D2 01 00 00 
{3834704} normal block at 0x000001D2A981D820, 260 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001D2A982FC60, 8 bytes long.
 Data: <&#160;&#227; &#169;&#210;   > A0 E3 8F A9 D2 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001D2A981DE60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D2A98193A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001D2A982FBC0, 16 bytes long.
 Data: <&#232;&#151;&#130;&#169;&#210;           > E8 97 82 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D2A982F350, 16 bytes long.
 Data: <&#192;&#151;&#130;&#169;&#210;           > C0 97 82 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D2A982B220, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001D2A982F7B0, 16 bytes long.
 Data: < &#151;&#130;&#169;&#210;           > 98 97 82 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D2A982F2B0, 16 bytes long.
 Data: <p&#151;&#130;&#169;&#210;           > 70 97 82 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D2A982F760, 16 bytes long.
 Data: <H&#151;&#130;&#169;&#210;           > 48 97 82 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D2A982F0D0, 16 bytes long.
 Data: < &#151;&#130;&#169;&#210;           > 20 97 82 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D2A982A930, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001D2A982FB70, 16 bytes long.
 Data: < &#167; &#169;&#210;           > 18 A7 81 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D2A982AE00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001D2A982F6C0, 16 bytes long.
 Data: <&#240;&#166; &#169;&#210;           > F0 A6 81 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D2A982F080, 16 bytes long.
 Data: <&#200;&#166; &#169;&#210;           > C8 A6 81 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D2A982F210, 16 bytes long.
 Data: <&#160;&#166; &#169;&#210;           > A0 A6 81 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D2A982FA80, 16 bytes long.
 Data: <x&#166; &#169;&#210;           > 78 A6 81 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D2A982F030, 16 bytes long.
 Data: <P&#166; &#169;&#210;           > 50 A6 81 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D2A982F620, 16 bytes long.
 Data: <(&#166; &#169;&#210;           > 28 A6 81 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D2A982AA40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001D2A982EF90, 16 bytes long.
 Data: < &#166; &#169;&#210;           > 00 A6 81 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D2A981A600, 320 bytes long.
 Data: < &#239;&#130;&#169;&#210;   @&#170;&#130;&#169;&#210;   > 90 EF 82 A9 D2 01 00 00 40 AA 82 A9 D2 01 00 00 
{271} normal block at 0x000001D2A982F3A0, 16 bytes long.
 Data: < &#151;&#130;&#169;&#210;           > 00 97 82 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D2A982FD50, 16 bytes long.
 Data: <&#216;&#150;&#130;&#169;&#210;           > D8 96 82 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D2A982B040, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001D2A982F850, 16 bytes long.
 Data: <&#176;&#150;&#130;&#169;&#210;           > B0 96 82 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D2A982B880, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001D2A982F530, 16 bytes long.
 Data: <&#248;&#149;&#130;&#169;&#210;           > F8 95 82 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D2A982F710, 16 bytes long.
 Data: <&#208;&#149;&#130;&#169;&#210;           > D0 95 82 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D2A982F260, 16 bytes long.
 Data: <&#168;&#149;&#130;&#169;&#210;           > A8 95 82 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D2A982F4E0, 16 bytes long.
 Data: < &#149;&#130;&#169;&#210;           > 80 95 82 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D2A982F120, 16 bytes long.
 Data: <X&#149;&#130;&#169;&#210;           > 58 95 82 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D2A982F490, 16 bytes long.
 Data: <0&#149;&#130;&#169;&#210;           > 30 95 82 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D2A982F300, 16 bytes long.
 Data: <&#176;&#165;&#130;&#169;&#210;           > B0 A5 82 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D2A982A5B0, 40 bytes long.
 Data: < &#243;&#130;&#169;&#210;   @&#217;:&#171;&#210;   > 00 F3 82 A9 D2 01 00 00 40 D9 3A AB D2 01 00 00 
{257} normal block at 0x000001D2A982FEE0, 16 bytes long.
 Data: < &#149;&#130;&#169;&#210;           > 10 95 82 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D2A982FE90, 16 bytes long.
 Data: <&#232;&#148;&#130;&#169;&#210;           > E8 94 82 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D2A982B700, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001D2A982F940, 16 bytes long.
 Data: <&#192;&#148;&#130;&#169;&#210;           > C0 94 82 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D2A98294C0, 992 bytes long.
 Data: <@&#249;&#130;&#169;&#210;    &#183;&#130;&#169;&#210;   > 40 F9 82 A9 D2 01 00 00 00 B7 82 A9 D2 01 00 00 
{89} normal block at 0x000001D2A982ADA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001D2A981C340, 16 bytes long.
 Data: <&#192;&#168;&#130;&#169;&#210;           > C0 A8 82 A9 D2 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001D2A982A8C0, 40 bytes long.
 Data: <@&#195; &#169;&#210;   &#160;&#173;&#130;&#169;&#210;   > 40 C3 81 A9 D2 01 00 00 A0 AD 82 A9 D2 01 00 00 
{66} normal block at 0x000001D2A981C200, 16 bytes long.
 Data: < &#234;6&#139;&#247;           > 80 EA 36 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D2A981C110, 16 bytes long.
 Data: <@&#233;6&#139;&#247;           > 40 E9 36 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D2A981C020, 16 bytes long.
 Data: <&#248;W3&#139;&#247;           > F8 57 33 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D2A981B8A0, 16 bytes long.
 Data: <&#216;W3&#139;&#247;           > D8 57 33 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D2A981BF30, 16 bytes long.
 Data: <P 3&#139;&#247;           > 50 04 33 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D2A981BEE0, 16 bytes long.
 Data: <0 3&#139;&#247;           > 30 04 33 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D2A981BC10, 16 bytes long.
 Data: <&#224; 3&#139;&#247;           > E0 02 33 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D2A981C070, 16 bytes long.
 Data: <  3&#139;&#247;           > 10 04 33 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D2A981C3E0, 16 bytes long.
 Data: <p 3&#139;&#247;           > 70 04 33 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D2A981B850, 16 bytes long.
 Data: < &#192;1&#139;&#247;           > 18 C0 31 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra