Task 38600314

Name MCL1_A22_A06_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND0595_0
Workunit 31555059
Created 9 Apr 2026, 2:13:45 UTC
Sent 9 Apr 2026, 2:13:51 UTC
Report deadline 14 Apr 2026, 2:13:51 UTC
Received 9 Apr 2026, 12:53:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609799
Run time 2 hours 12 min 29 sec
CPU time 2 hours 12 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,428.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 501.66 MB
Peak swap size 9.60 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:45:28 (9596): wrapper (7.9.26016): starting
12:45:28 (9596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A06_0.pdb
QB_A22_A06_0.xml
QB_A22_A06.inpcrd
QB_A22_A06_input.yaml
QB_A22_A06.pdb
QB_A22_A06.prmtop
QB_A22_A06_sys.xml
run.bat
run.sh
12:45:29 (9596): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:45:29 (9596): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
14:52:45 (9596): C:/Windows/system32/cmd.exe exited; CPU time 7949.609375
14:52:45 (9596): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 115474321 bytes.
Dumping objects ->
{3835240} normal block at 0x0000017B9D8B1C00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000017B9D8B1650, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000017B9D865250, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x0000017B9D865790, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000017B9D8655D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x0000017B9F60AEC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x0000017B9D8B00B0, 140 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) : {3835151} normal block at 0x0000017B9D85DE50, 8 bytes long.
 Data: <  ~ {   > 00 00 7E 9D 7B 01 00 00 
{3834550} normal block at 0x0000017B9D8B11C0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000017B9D85DA90, 8 bytes long.
 Data: < &#218;&#132; {   > 20 DA 84 9D 7B 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000017B9D851950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000017B9D852800, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000017B9D866290, 16 bytes long.
 Data: < o&#134; {           > 88 6F 86 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017B9D865DE0, 16 bytes long.
 Data: <`o&#134; {           > 60 6F 86 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017B9D860730, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000017B9D865D90, 16 bytes long.
 Data: <8o&#134; {           > 38 6F 86 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017B9D865D40, 16 bytes long.
 Data: < o&#134; {           > 10 6F 86 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017B9D865CA0, 16 bytes long.
 Data: <&#232;n&#134; {           > E8 6E 86 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017B9D866B50, 16 bytes long.
 Data: <&#192;n&#134; {           > C0 6E 86 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017B9D865480, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000017B9D866420, 16 bytes long.
 Data: <x&#245;&#132; {           > 78 F5 84 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017B9D8602B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000017B9D866AB0, 16 bytes long.
 Data: <P&#245;&#132; {           > 50 F5 84 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017B9D8669C0, 16 bytes long.
 Data: <(&#245;&#132; {           > 28 F5 84 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017B9D865CF0, 16 bytes long.
 Data: < &#245;&#132; {           > 00 F5 84 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017B9D866BA0, 16 bytes long.
 Data: <&#216;&#244;&#132; {           > D8 F4 84 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017B9D865F70, 16 bytes long.
 Data: <&#176;&#244;&#132; {           > B0 F4 84 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017B9D866380, 16 bytes long.
 Data: < &#244;&#132; {           > 88 F4 84 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017B9D860250, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000017B9D866920, 16 bytes long.
 Data: <`&#244;&#132; {           > 60 F4 84 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017B9D84F460, 320 bytes long.
 Data: < i&#134; {   P &#134; {   > 20 69 86 9D 7B 01 00 00 50 02 86 9D 7B 01 00 00 
{278} normal block at 0x0000017B9D866A60, 16 bytes long.
 Data: <&#160;n&#134; {           > A0 6E 86 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017B9D8662E0, 16 bytes long.
 Data: <xn&#134; {           > 78 6E 86 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017B9D85FFB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000017B9D866B00, 16 bytes long.
 Data: <Pn&#134; {           > 50 6E 86 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017B9D860310, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000017B9D866790, 16 bytes long.
 Data: < m&#134; {           > 98 6D 86 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017B9D8666A0, 16 bytes long.
 Data: <pm&#134; {           > 70 6D 86 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017B9D866330, 16 bytes long.
 Data: <Hm&#134; {           > 48 6D 86 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017B9D8668D0, 16 bytes long.
 Data: < m&#134; {           > 20 6D 86 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017B9D866560, 16 bytes long.
 Data: <&#248;l&#134; {           > F8 6C 86 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017B9D865E80, 16 bytes long.
 Data: <&#208;l&#134; {           > D0 6C 86 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017B9D866470, 16 bytes long.
 Data: <@V&#134; {           > 40 56 86 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017B9D865640, 40 bytes long.
 Data: <pd&#134; {   &#192;&#174;`&#159;{   > 70 64 86 9D 7B 01 00 00 C0 AE 60 9F 7B 01 00 00 
{264} normal block at 0x0000017B9D866BF0, 16 bytes long.
 Data: <&#176;l&#134; {           > B0 6C 86 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017B9D866A10, 16 bytes long.
 Data: < l&#134; {           > 88 6C 86 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017B9D860070, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000017B9D866650, 16 bytes long.
 Data: <`l&#134; {           > 60 6C 86 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017B9D866C60, 992 bytes long.
 Data: <Pf&#134; {   p &#134; {   > 50 66 86 9D 7B 01 00 00 70 00 86 9D 7B 01 00 00 
{96} normal block at 0x0000017B9D85FBF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000017B9D85D5E0, 16 bytes long.
 Data: <P &#134; {           > 50 11 86 9D 7B 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000017B9D861150, 40 bytes long.
 Data: <&#224;&#213;&#133; {   &#240;&#251;&#133; {   > E0 D5 85 9D 7B 01 00 00 F0 FB 85 9D 7B 01 00 00 
{73} normal block at 0x0000017B9D85E3A0, 16 bytes long.
 Data: < &#234;&#209; &#247;           > 80 EA D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000017B9D85D590, 16 bytes long.
 Data: <@&#233;&#209; &#247;           > 40 E9 D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017B9D85DFE0, 16 bytes long.
 Data: <&#248;W&#206; &#247;           > F8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017B9D85DA40, 16 bytes long.
 Data: <&#216;W&#206; &#247;           > D8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017B9D85D540, 16 bytes long.
 Data: <P &#206; &#247;           > 50 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017B9D85D9F0, 16 bytes long.
 Data: <0 &#206; &#247;           > 30 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017B9D85E350, 16 bytes long.
 Data: <&#224; &#206; &#247;           > E0 02 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017B9D85DDB0, 16 bytes long.
 Data: <  &#206; &#247;           > 10 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017B9D85E210, 16 bytes long.
 Data: <p &#206; &#247;           > 70 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017B9D85D9A0, 16 bytes long.
 Data: < &#192;&#204; &#247;           > 18 C0 CC 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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