Task 38627434

Name cdk8_A22_A12_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND3283_1
Workunit 31577348
Created 24 Apr 2026, 11:53:21 UTC
Sent 24 Apr 2026, 12:11:16 UTC
Report deadline 29 Apr 2026, 12:11:16 UTC
Received 25 Apr 2026, 2:59:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631341
Run time 7 hours 8 min 1 sec
CPU time 7 hours 8 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,151.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 976.94 MB
Peak swap size 14.82 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:10:00 (30680): wrapper (7.9.26016): starting
22:10:00 (30680): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A12_0.pdb
QB_A22_A12_0.xml
QB_A22_A12.inpcrd
QB_A22_A12_input.yaml
QB_A22_A12.pdb
QB_A22_A12.prmtop
QB_A22_A12_sys.xml
run.bat
run.sh
22:10:02 (30680): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:10:02 (30680): 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_GPUGRID\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_GPUGRID\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
04:58:22 (30680): C:/Windows/system32/cmd.exe exited; CPU time 25681.921875
04:58:22 (30680): called boinc_finish(0)
0 bytes in 0 Free Blocks.
632 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: 357123755 bytes.
Dumping objects ->
{3835304} normal block at 0x00000230D5F78FE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x00000230D40C58D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x00000230D40C5550, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835271} normal block at 0x00000230D40C5320, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x00000230D40C5390, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835229} normal block at 0x00000230D5F79260, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x00000230D40E9DB0, 180 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) : {3835215} normal block at 0x00000230D40BE3B0, 8 bytes long.
 Data: <  X&#212;0   > 00 00 58 D4 30 02 00 00 
{3834590} normal block at 0x00000230D40EA440, 180 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 0x00000230D40BD550, 8 bytes long.
 Data: <&#192;O&#253;&#213;0   > C0 4F FD D5 30 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000230D40B0B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000230D40B2650, 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 0x00000230D40C5F30, 16 bytes long.
 Data: < r &#212;0           > 18 72 0C D4 30 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000230D40C6520, 16 bytes long.
 Data: <&#240;q &#212;0           > F0 71 0C D4 30 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000230D40BFB40, 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 0x00000230D40C6070, 16 bytes long.
 Data: <&#200;q &#212;0           > C8 71 0C D4 30 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000230D40C6110, 16 bytes long.
 Data: <&#160;q &#212;0           > A0 71 0C D4 30 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000230D40C6E80, 16 bytes long.
 Data: <xq &#212;0           > 78 71 0C D4 30 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000230D40C6DE0, 16 bytes long.
 Data: <Pq &#212;0           > 50 71 0C D4 30 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000230D40C59B0, 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 0x00000230D40C6D90, 16 bytes long.
 Data: <x&#200; &#212;0           > 78 C8 0A D4 30 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000230D40BFD80, 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 0x00000230D40C68E0, 16 bytes long.
 Data: <P&#200; &#212;0           > 50 C8 0A D4 30 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000230D40C6840, 16 bytes long.
 Data: <(&#200; &#212;0           > 28 C8 0A D4 30 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000230D40C6CF0, 16 bytes long.
 Data: < &#200; &#212;0           > 00 C8 0A D4 30 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000230D40C6C50, 16 bytes long.
 Data: <&#216;&#199; &#212;0           > D8 C7 0A D4 30 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000230D40C6B10, 16 bytes long.
 Data: <&#176;&#199; &#212;0           > B0 C7 0A D4 30 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000230D40C64D0, 16 bytes long.
 Data: < &#199; &#212;0           > 88 C7 0A D4 30 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000230D40C0260, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000230D40C61B0, 16 bytes long.
 Data: <`&#199; &#212;0           > 60 C7 0A D4 30 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000230D40AC760, 320 bytes long.
 Data: <&#176;a &#212;0   `  &#212;0   > B0 61 0C D4 30 02 00 00 60 02 0C D4 30 02 00 00 
{274} normal block at 0x00000230D40C6E30, 16 bytes long.
 Data: <0q &#212;0           > 30 71 0C D4 30 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000230D40C6A70, 16 bytes long.
 Data: < q &#212;0           > 08 71 0C D4 30 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000230D40C03E0, 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 0x00000230D40C6C00, 16 bytes long.
 Data: <&#224;p &#212;0           > E0 70 0C D4 30 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000230D40C0680, 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 0x00000230D40C6BB0, 16 bytes long.
 Data: <(p &#212;0           > 28 70 0C D4 30 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000230D40C6A20, 16 bytes long.
 Data: < p &#212;0           > 00 70 0C D4 30 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000230D40C6430, 16 bytes long.
 Data: <&#216;o &#212;0           > D8 6F 0C D4 30 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000230D40C69D0, 16 bytes long.
 Data: <&#176;o &#212;0           > B0 6F 0C D4 30 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000230D40C6160, 16 bytes long.
 Data: < o &#212;0           > 88 6F 0C D4 30 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000230D40C6980, 16 bytes long.
 Data: <`o &#212;0           > 60 6F 0C D4 30 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000230D40C6390, 16 bytes long.
 Data: <@Y &#212;0           > 40 59 0C D4 30 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000230D40C5940, 40 bytes long.
 Data: < c &#212;0   `&#146;&#247;&#213;0   > 90 63 0C D4 30 02 00 00 60 92 F7 D5 30 02 00 00 
{260} normal block at 0x00000230D40C6020, 16 bytes long.
 Data: <@o &#212;0           > 40 6F 0C D4 30 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000230D40C5F80, 16 bytes long.
 Data: < o &#212;0           > 18 6F 0C D4 30 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000230D40BFAE0, 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 0x00000230D40C67F0, 16 bytes long.
 Data: <&#240;n &#212;0           > F0 6E 0C D4 30 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000230D40C6EF0, 992 bytes long.
 Data: <&#240;g &#212;0   &#224;&#250; &#212;0   > F0 67 0C D4 30 02 00 00 E0 FA 0B D4 30 02 00 00 
{92} normal block at 0x00000230D40C0020, 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 0x00000230D40BDF00, 16 bytes long.
 Data: <&#240;&#240; &#212;0           > F0 F0 0A D4 30 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000230D40AF0F0, 40 bytes long.
 Data: < &#223; &#212;0      &#212;0   > 00 DF 0B D4 30 02 00 00 20 00 0C D4 30 02 00 00 
{69} normal block at 0x00000230D40BD640, 16 bytes long.
 Data: < &#234;+A&#246;           > 80 EA 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000230D40BDCD0, 16 bytes long.
 Data: <@&#233;+A&#246;           > 40 E9 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000230D40BE270, 16 bytes long.
 Data: <&#248;W(A&#246;           > F8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000230D40BDFF0, 16 bytes long.
 Data: <&#216;W(A&#246;           > D8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000230D40BDF50, 16 bytes long.
 Data: <P (A&#246;           > 50 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000230D40BDDC0, 16 bytes long.
 Data: <0 (A&#246;           > 30 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000230D40BE450, 16 bytes long.
 Data: <&#224; (A&#246;           > E0 02 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000230D40BD5A0, 16 bytes long.
 Data: <  (A&#246;           > 10 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000230D40BE2C0, 16 bytes long.
 Data: <p (A&#246;           > 70 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000230D40BE130, 16 bytes long.
 Data: < &#192;&A&#246;           > 18 C0 26 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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