Task 38600526

Name MCL1_A28_A12_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND2143_1
Workunit 31555231
Created 9 Apr 2026, 4:25:22 UTC
Sent 9 Apr 2026, 4:25:33 UTC
Report deadline 14 Apr 2026, 4:25:33 UTC
Received 9 Apr 2026, 9:34:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 4 hours 50 min 32 sec
CPU time 4 hours 19 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,358.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 530.53 MB
Peak swap size 12.71 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:44:15 (8840): wrapper (7.9.26016): starting
21:44:15 (8840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A12_0.pdb
QB_A28_A12_0.xml
QB_A28_A12.inpcrd
QB_A28_A12_input.yaml
QB_A28_A12.pdb
QB_A28_A12.prmtop
QB_A28_A12_sys.xml
run.bat
run.sh
21:44:16 (8840): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:44:16 (8840): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
02:33:48 (8840): C:/Windows/system32/cmd.exe exited; CPU time 15597.437500
02:33:48 (8840): 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: 207643257 bytes.
Dumping objects ->
{3835316} normal block at 0x0000020AFB5C50C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x0000020AFB5C5050, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x0000020AFB5C52F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x0000020AFB5C5520, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x0000020AFB5C5210, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x0000020AFD28B980, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x0000020AFD29F0D0, 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) : {3835227} normal block at 0x0000020AFB5BDC00, 8 bytes long.
 Data: <  S&#251;    > 00 00 53 FB 0A 02 00 00 
{3834576} normal block at 0x0000020AFD29F180, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000020AFB5BDB60, 8 bytes long.
 Data: <@&#216;Z&#251;    > 40 D8 5A FB 0A 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020AFB5B22D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020AFB5AF760, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000020AFB5C6630, 16 bytes long.
 Data: <hj\&#251;            > 68 6A 5C FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020AFB5C5960, 16 bytes long.
 Data: <@j\&#251;            > 40 6A 5C FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020AFB5C0C00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000020AFB5C6310, 16 bytes long.
 Data: < j\&#251;            > 18 6A 5C FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020AFB5C5BE0, 16 bytes long.
 Data: <&#240;i\&#251;            > F0 69 5C FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020AFB5C6270, 16 bytes long.
 Data: <&#200;i\&#251;            > C8 69 5C FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020AFB5C6040, 16 bytes long.
 Data: <&#160;i\&#251;            > A0 69 5C FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020AFB5C4F70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000020AFB5C5B40, 16 bytes long.
 Data: <( [&#251;            > 28 03 5B FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020AFB5C0BA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000020AFB5C5EB0, 16 bytes long.
 Data: <  [&#251;            > 00 03 5B FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020AFB5C61D0, 16 bytes long.
 Data: <&#216; [&#251;            > D8 02 5B FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020AFB5C5F00, 16 bytes long.
 Data: <&#176; [&#251;            > B0 02 5B FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020AFB5C5DC0, 16 bytes long.
 Data: <  [&#251;            > 88 02 5B FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020AFB5C6450, 16 bytes long.
 Data: <` [&#251;            > 60 02 5B FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020AFB5C5AA0, 16 bytes long.
 Data: <8 [&#251;            > 38 02 5B FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020AFB5C1920, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000020AFB5C5B90, 16 bytes long.
 Data: <  [&#251;            > 10 02 5B FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020AFB5B0210, 320 bytes long.
 Data: < [\&#251;      \&#251;    > 90 5B 5C FB 0A 02 00 00 20 19 5C FB 0A 02 00 00 
{275} normal block at 0x0000020AFB5C6180, 16 bytes long.
 Data: < i\&#251;            > 80 69 5C FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020AFB5C62C0, 16 bytes long.
 Data: <Xi\&#251;            > 58 69 5C FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020AFB5C18C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000020AFB5C5A50, 16 bytes long.
 Data: <0i\&#251;            > 30 69 5C FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020AFB5C13E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000020AFB5C5E10, 16 bytes long.
 Data: <xh\&#251;            > 78 68 5C FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020AFB5C5E60, 16 bytes long.
 Data: <Ph\&#251;            > 50 68 5C FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020AFB5C5F50, 16 bytes long.
 Data: <(h\&#251;            > 28 68 5C FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020AFB5C60E0, 16 bytes long.
 Data: < h\&#251;            > 00 68 5C FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020AFB5C63B0, 16 bytes long.
 Data: <&#216;g\&#251;            > D8 67 5C FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020AFB5C58C0, 16 bytes long.
 Data: <&#176;g\&#251;            > B0 67 5C FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020AFB5C6680, 16 bytes long.
 Data: <`S\&#251;            > 60 53 5C FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020AFB5C5360, 40 bytes long.
 Data: < f\&#251;     &#185;(&#253;    > 80 66 5C FB 0A 02 00 00 80 B9 28 FD 0A 02 00 00 
{261} normal block at 0x0000020AFB5C6540, 16 bytes long.
 Data: < g\&#251;            > 90 67 5C FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020AFB5C65E0, 16 bytes long.
 Data: <hg\&#251;            > 68 67 5C FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020AFB5C1800, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000020AFB5C5FF0, 16 bytes long.
 Data: <@g\&#251;            > 40 67 5C FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020AFB5C6740, 992 bytes long.
 Data: <&#240;_\&#251;      \&#251;    > F0 5F 5C FB 0A 02 00 00 00 18 5C FB 0A 02 00 00 
{93} normal block at 0x0000020AFB5C1740, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000020AFB5BD110, 16 bytes long.
 Data: <&#208;&#228;Z&#251;            > D0 E4 5A FB 0A 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000020AFB5AE4D0, 40 bytes long.
 Data: < &#209;[&#251;    @ \&#251;    > 10 D1 5B FB 0A 02 00 00 40 17 5C FB 0A 02 00 00 
{70} normal block at 0x0000020AFB5BDB10, 16 bytes long.
 Data: < &#234;f&#252;&#247;           > 80 EA 66 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020AFB5BDC50, 16 bytes long.
 Data: <@&#233;f&#252;&#247;           > 40 E9 66 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020AFB5BDDE0, 16 bytes long.
 Data: <&#248;Wc&#252;&#247;           > F8 57 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020AFB5BCF80, 16 bytes long.
 Data: <&#216;Wc&#252;&#247;           > D8 57 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020AFB5BDAC0, 16 bytes long.
 Data: <P c&#252;&#247;           > 50 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020AFB5BDA70, 16 bytes long.
 Data: <0 c&#252;&#247;           > 30 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020AFB5BDA20, 16 bytes long.
 Data: <&#224; c&#252;&#247;           > E0 02 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020AFB5BCFD0, 16 bytes long.
 Data: <  c&#252;&#247;           > 10 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020AFB5BD480, 16 bytes long.
 Data: <p c&#252;&#247;           > 70 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020AFB5BD980, 16 bytes long.
 Data: < &#192;a&#252;&#247;           > 18 C0 61 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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