Task 38612859

Name MCL1_A22_A24_r0_1-QUICO_ATM_OpenFF_MCL1-4-6-RND4453_0
Workunit 31565419
Created 16 Apr 2026, 12:46:01 UTC
Sent 16 Apr 2026, 12:46:02 UTC
Report deadline 21 Apr 2026, 12:46:02 UTC
Received 16 Apr 2026, 18:30:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651966
Run time 3 hours 52 min 42 sec
CPU time 3 hours 7 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,653.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 520.07 MB
Peak swap size 12.56 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
16:36:47 (20464): wrapper (7.9.26016): starting
16:36:47 (20464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A24_0.pdb
QB_A22_A24_0.xml
QB_A22_A24.inpcrd
QB_A22_A24_input.yaml
QB_A22_A24.pdb
QB_A22_A24.prmtop
QB_A22_A24_sys.xml
run.bat
run.sh
16:36:48 (20464): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:36:48 (20464): 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\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 'C:\ProgramData\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
20:28:49 (20464): C:/Windows/system32/cmd.exe exited; CPU time 11256.062500
20:28:49 (20464): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 202067021 bytes.
Dumping objects ->
{3835679} normal block at 0x0000019F7CF53D30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835668} normal block at 0x0000019F7CF53DA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835657} normal block at 0x0000019F7B134830, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835646} normal block at 0x0000019F7B1347C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835635} normal block at 0x0000019F7B1344B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835604} normal block at 0x0000019F7CECAA40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835593} normal block at 0x0000019F7B12B3E0, 200 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) : {3835590} normal block at 0x0000019F7B12D5D0, 8 bytes long.
 Data: <  ~{&#159;   > 00 00 7E 7B 9F 01 00 00 
{3834756} normal block at 0x0000019F7B12B930, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000019F7B12D9E0, 8 bytes long.
 Data: < A&#242;|&#159;   > 10 41 F2 7C 9F 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000019F7B120CD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019F7B1222E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000019F7B135ED0, 16 bytes long.
 Data: <&#168;c {&#159;           > A8 63 13 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019F7B135CF0, 16 bytes long.
 Data: < c {&#159;           > 80 63 13 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019F7B131050, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000019F7B135250, 16 bytes long.
 Data: <Xc {&#159;           > 58 63 13 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019F7B1352A0, 16 bytes long.
 Data: <0c {&#159;           > 30 63 13 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019F7B135C50, 16 bytes long.
 Data: < c {&#159;           > 08 63 13 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019F7B135DE0, 16 bytes long.
 Data: <&#224;b {&#159;           > E0 62 13 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019F7B1348A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000019F7B135FC0, 16 bytes long.
 Data: <&#248;&#250; {&#159;           > F8 FA 11 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019F7B1308D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000019F7B135200, 16 bytes long.
 Data: <&#208;&#250; {&#159;           > D0 FA 11 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019F7B135430, 16 bytes long.
 Data: <&#168;&#250; {&#159;           > A8 FA 11 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019F7B135B10, 16 bytes long.
 Data: < &#250; {&#159;           > 80 FA 11 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019F7B135A20, 16 bytes long.
 Data: <X&#250; {&#159;           > 58 FA 11 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019F7B135F70, 16 bytes long.
 Data: <0&#250; {&#159;           > 30 FA 11 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019F7B135D40, 16 bytes long.
 Data: < &#250; {&#159;           > 08 FA 11 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019F7B130F90, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x0000019F7B135AC0, 16 bytes long.
 Data: <&#224;&#249; {&#159;           > E0 F9 11 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019F7B11F9E0, 320 bytes long.
 Data: <&#192;Z {&#159;      {&#159;   > C0 5A 13 7B 9F 01 00 00 90 0F 13 7B 9F 01 00 00 
{274} normal block at 0x0000019F7B135BB0, 16 bytes long.
 Data: <&#192;b {&#159;           > C0 62 13 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019F7B1350C0, 16 bytes long.
 Data: < b {&#159;           > 98 62 13 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019F7B131290, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000019F7B135980, 16 bytes long.
 Data: <pb {&#159;           > 70 62 13 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019F7B130870, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000019F7B135C00, 16 bytes long.
 Data: <&#184;a {&#159;           > B8 61 13 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019F7B135D90, 16 bytes long.
 Data: < a {&#159;           > 90 61 13 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019F7B1359D0, 16 bytes long.
 Data: <ha {&#159;           > 68 61 13 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019F7B135A70, 16 bytes long.
 Data: <@a {&#159;           > 40 61 13 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019F7B1356B0, 16 bytes long.
 Data: < a {&#159;           > 18 61 13 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019F7B1353E0, 16 bytes long.
 Data: <&#240;` {&#159;           > F0 60 13 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019F7B135930, 16 bytes long.
 Data: < E {&#159;           > 20 45 13 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019F7B134520, 40 bytes long.
 Data: <0Y {&#159;   @&#170;&#236;|&#159;   > 30 59 13 7B 9F 01 00 00 40 AA EC 7C 9F 01 00 00 
{260} normal block at 0x0000019F7B135340, 16 bytes long.
 Data: <&#208;` {&#159;           > D0 60 13 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019F7B135B60, 16 bytes long.
 Data: <&#168;` {&#159;           > A8 60 13 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019F7B130ED0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000019F7B1352F0, 16 bytes long.
 Data: < ` {&#159;           > 80 60 13 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019F7B136080, 992 bytes long.
 Data: <&#240;R {&#159;   &#208;  {&#159;   > F0 52 13 7B 9F 01 00 00 D0 0E 13 7B 9F 01 00 00 
{92} normal block at 0x0000019F7B1306F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000019F7B12D8A0, 16 bytes long.
 Data: < &#243; {&#159;           > 20 F3 11 7B 9F 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000019F7B11F320, 40 bytes long.
 Data: <&#160;&#216; {&#159;   &#240;  {&#159;   > A0 D8 12 7B 9F 01 00 00 F0 06 13 7B 9F 01 00 00 
{69} normal block at 0x0000019F7B12D800, 16 bytes long.
 Data: < &#234;&#155; &#246;           > 80 EA 9B 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019F7B12D300, 16 bytes long.
 Data: <@&#233;&#155; &#246;           > 40 E9 9B 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019F7B12DB70, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019F7B12D940, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019F7B12CEF0, 16 bytes long.
 Data: <P   &#246;           > 50 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019F7B12D8F0, 16 bytes long.
 Data: <0   &#246;           > 30 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019F7B12DA80, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019F7B12D260, 16 bytes long.
 Data: <    &#246;           > 10 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019F7B12D670, 16 bytes long.
 Data: <p   &#246;           > 70 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019F7B12CFE0, 16 bytes long.
 Data: < &#192;&#150; &#246;           > 18 C0 96 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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