Task 38627934

Name MCL1_RE_A06_A16_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND1764_2
Workunit 31577593
Created 24 Apr 2026, 14:25:50 UTC
Sent 24 Apr 2026, 14:26:04 UTC
Report deadline 29 Apr 2026, 14:26:04 UTC
Received 24 Apr 2026, 16:11:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609285
Run time 1 hours 41 min 53 sec
CPU time 1 hours 33 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 111,639.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 510.91 MB
Peak swap size 12.95 GB
Peak disk usage 3.43 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:27:00 (47244): wrapper (7.9.26016): starting
07:27:00 (47244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A16_0.pdb
QB_A06_A16_0.xml
QB_A06_A16.inpcrd
QB_A06_A16_input.yaml
QB_A06_A16.pdb
QB_A06_A16.prmtop
QB_A06_A16_sys.xml
run.bat
run.sh
07:27:01 (47244): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:27:01 (47244): 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\13\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\13\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
09:08:06 (47244): C:/Windows/system32/cmd.exe exited; CPU time 5601.046875
09:08:06 (47244): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 117567699 bytes.
Dumping objects ->
{3835200} normal block at 0x0000021158F26D70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x0000021158F271D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x0000021158F27390, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835167} normal block at 0x0000021158F26DE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835156} normal block at 0x0000021158F27400, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835125} normal block at 0x000002115ABE7970, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835112} normal block at 0x0000021158F1DAC0, 8 bytes long.
 Data: <  ?Y    > 00 00 3F 59 11 02 00 00 
{3833961} normal block at 0x0000021158F1D6B0, 8 bytes long.
 Data: <0y&#199;Z    > 30 79 C7 5A 11 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000021158F10D20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021158F12300, 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 0x0000021158F27EC0, 16 bytes long.
 Data: <&#248;&#135;&#242;X            > F8 87 F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021158F27510, 16 bytes long.
 Data: <&#208;&#135;&#242;X            > D0 87 F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021158F21C70, 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 0x0000021158F280A0, 16 bytes long.
 Data: <&#168;&#135;&#242;X            > A8 87 F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021158F276F0, 16 bytes long.
 Data: < &#135;&#242;X            > 80 87 F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021158F27C40, 16 bytes long.
 Data: <X&#135;&#242;X            > 58 87 F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021158F27E70, 16 bytes long.
 Data: <0&#135;&#242;X            > 30 87 F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021158F27240, 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 0x0000021158F27BA0, 16 bytes long.
 Data: <H &#242;X            > 48 0C F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021158F21610, 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 0x0000021158F28460, 16 bytes long.
 Data: <  &#242;X            > 20 0C F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021158F27740, 16 bytes long.
 Data: <&#248; &#242;X            > F8 0B F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021158F278D0, 16 bytes long.
 Data: <&#208; &#242;X            > D0 0B F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021158F279C0, 16 bytes long.
 Data: <&#168; &#242;X            > A8 0B F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021158F28410, 16 bytes long.
 Data: <  &#242;X            > 80 0B F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021158F28050, 16 bytes long.
 Data: <X &#242;X            > 58 0B F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021158F21370, 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 0x0000021158F27920, 16 bytes long.
 Data: <0 &#242;X            > 30 0B F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021158F20B30, 320 bytes long.
 Data: < y&#242;X    p &#242;X    > 20 79 F2 58 11 02 00 00 70 13 F2 58 11 02 00 00 
{276} normal block at 0x0000021158F27C90, 16 bytes long.
 Data: < &#135;&#242;X            > 10 87 F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021158F27560, 16 bytes long.
 Data: <&#232;&#134;&#242;X            > E8 86 F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021158F21B50, 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 0x0000021158F276A0, 16 bytes long.
 Data: <&#192;&#134;&#242;X            > C0 86 F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021158F20F50, 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 0x0000021158F28000, 16 bytes long.
 Data: < &#134;&#242;X            > 08 86 F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021158F27B50, 16 bytes long.
 Data: <&#224;&#133;&#242;X            > E0 85 F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021158F27830, 16 bytes long.
 Data: <&#184;&#133;&#242;X            > B8 85 F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021158F27650, 16 bytes long.
 Data: < &#133;&#242;X            > 90 85 F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021158F283C0, 16 bytes long.
 Data: <h&#133;&#242;X            > 68 85 F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021158F27BF0, 16 bytes long.
 Data: <@&#133;&#242;X            > 40 85 F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021158F27B00, 16 bytes long.
 Data: <0o&#242;X            > 30 6F F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021158F26F30, 40 bytes long.
 Data: < {&#242;X    py&#190;Z    > 00 7B F2 58 11 02 00 00 70 79 BE 5A 11 02 00 00 
{262} normal block at 0x0000021158F27F60, 16 bytes long.
 Data: < &#133;&#242;X            > 20 85 F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021158F27600, 16 bytes long.
 Data: <&#248;&#132;&#242;X            > F8 84 F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021158F20DD0, 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 0x0000021158F282D0, 16 bytes long.
 Data: <&#208;&#132;&#242;X            > D0 84 F2 58 11 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021158F284D0, 992 bytes long.
 Data: <&#208;&#130;&#242;X    &#208; &#242;X    > D0 82 F2 58 11 02 00 00 D0 0D F2 58 11 02 00 00 
{94} normal block at 0x0000021158F20E90, 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 0x0000021158F1D570, 16 bytes long.
 Data: <@&#194;&#240;X            > 40 C2 F0 58 11 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000021158F0C240, 40 bytes long.
 Data: <p&#213;&#241;X      &#242;X    > 70 D5 F1 58 11 02 00 00 90 0E F2 58 11 02 00 00 
{71} normal block at 0x0000021158F1D4D0, 16 bytes long.
 Data: < &#234;&#149;&#235;&#247;           > 80 EA 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021158F1DC50, 16 bytes long.
 Data: <@&#233;&#149;&#235;&#247;           > 40 E9 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021158F1D3E0, 16 bytes long.
 Data: <&#248;W&#146;&#235;&#247;           > F8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021158F1DB10, 16 bytes long.
 Data: <&#216;W&#146;&#235;&#247;           > D8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021158F1DB60, 16 bytes long.
 Data: <P &#146;&#235;&#247;           > 50 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021158F1D610, 16 bytes long.
 Data: <0 &#146;&#235;&#247;           > 30 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021158F1DA70, 16 bytes long.
 Data: <&#224; &#146;&#235;&#247;           > E0 02 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021158F1D390, 16 bytes long.
 Data: <  &#146;&#235;&#247;           > 10 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021158F1D200, 16 bytes long.
 Data: <p &#146;&#235;&#247;           > 70 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021158F1D5C0, 16 bytes long.
 Data: < &#192; &#235;&#247;           > 18 C0 90 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra