Task 38623947

Name tnks2_A25_A11_r0_4-QUICO_ATM_GAFF2_NAGL_TNKS2-4-6-RND6307_0
Workunit 31574480
Created 22 Apr 2026, 5:08:26 UTC
Sent 22 Apr 2026, 5:08:27 UTC
Report deadline 27 Apr 2026, 5:08:27 UTC
Received 22 Apr 2026, 13:44:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651386
Run time 3 hours 17 min 12 sec
CPU time 3 hours 17 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,531.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 509.38 MB
Peak swap size 9.76 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
12:27:26 (11528): wrapper (7.9.26016): starting
12:27:26 (11528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A11_0.pdb
QB_A25_A11_0.xml
QB_A25_A11.inpcrd
QB_A25_A11_input.yaml
QB_A25_A11.pdb
QB_A25_A11.prmtop
QB_A25_A11_sys.xml
run.bat
run.sh
12:27:27 (11528): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:27:27 (11528): 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 'X:\BOINC_Data\02_9002\slots\1\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 'X:\BOINC_Data\02_9002\slots\1\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
15:43:44 (11528): C:/Windows/system32/cmd.exe exited; CPU time 11832.968750
15:43:44 (11528): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 243058631 bytes.
Dumping objects ->
{3835685} normal block at 0x000001C6202DF160, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835674} normal block at 0x000001C6202DE910, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835663} normal block at 0x000001C61E5C6630, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835652} normal block at 0x000001C61E5C6320, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835641} normal block at 0x000001C61E5C65C0, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835610} normal block at 0x000001C62032AAB0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835599} normal block at 0x000001C61E61F880, 195 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) : {3835596} normal block at 0x000001C61E5BF1B0, 8 bytes long.
 Data: <    &#198;   > 00 00 00 20 C6 01 00 00 
{3834756} normal block at 0x000001C61E61EE80, 195 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 0x000001C61E5BF160, 8 bytes long.
 Data: < &#229;Z &#198;   > 90 E5 5A 1E C6 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C61E5B1FC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C61E5B3370, 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 0x000001C61E5C7920, 16 bytes long.
 Data: <&#248;&#130;\ &#198;           > F8 82 5C 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C61E5C71A0, 16 bytes long.
 Data: <&#208;&#130;\ &#198;           > D0 82 5C 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C61E5C15B0, 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 0x000001C61E5C7290, 16 bytes long.
 Data: <&#168;&#130;\ &#198;           > A8 82 5C 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C61E5C7F10, 16 bytes long.
 Data: < &#130;\ &#198;           > 80 82 5C 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C61E5C7830, 16 bytes long.
 Data: <X&#130;\ &#198;           > 58 82 5C 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C61E5C7790, 16 bytes long.
 Data: <0&#130;\ &#198;           > 30 82 5C 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C61E5C66A0, 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 0x000001C61E5C7BF0, 16 bytes long.
 Data: <&#232; [ &#198;           > E8 00 5B 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C61E5C0E90, 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 0x000001C61E5C7A10, 16 bytes long.
 Data: <&#192; [ &#198;           > C0 00 5B 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C61E5C70B0, 16 bytes long.
 Data: <  [ &#198;           > 98 00 5B 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C61E5C7740, 16 bytes long.
 Data: <p [ &#198;           > 70 00 5B 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C61E5C7BA0, 16 bytes long.
 Data: <H [ &#198;           > 48 00 5B 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C61E5C7600, 16 bytes long.
 Data: <  [ &#198;           > 20 00 5B 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C61E5C77E0, 16 bytes long.
 Data: <&#248;&#255;Z &#198;           > F8 FF 5A 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C61E5C0DD0, 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 0x000001C61E5C75B0, 16 bytes long.
 Data: <&#208;&#255;Z &#198;           > D0 FF 5A 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C61E5AFFD0, 320 bytes long.
 Data: <&#176;u\ &#198;   &#208; \ &#198;   > B0 75 5C 1E C6 01 00 00 D0 0D 5C 1E C6 01 00 00 
{274} normal block at 0x000001C61E5C76A0, 16 bytes long.
 Data: < &#130;\ &#198;           > 10 82 5C 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C61E5C7EC0, 16 bytes long.
 Data: <&#232; \ &#198;           > E8 81 5C 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C61E5C1430, 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 0x000001C61E5C73D0, 16 bytes long.
 Data: <&#192; \ &#198;           > C0 81 5C 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C61E5C0950, 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 0x000001C61E5C7510, 16 bytes long.
 Data: <  \ &#198;           > 08 81 5C 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C61E5C7010, 16 bytes long.
 Data: <&#224; \ &#198;           > E0 80 5C 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C61E5C78D0, 16 bytes long.
 Data: <&#184; \ &#198;           > B8 80 5C 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C61E5C7E70, 16 bytes long.
 Data: <  \ &#198;           > 90 80 5C 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C61E5C7060, 16 bytes long.
 Data: <h \ &#198;           > 68 80 5C 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C61E5C7E20, 16 bytes long.
 Data: <@ \ &#198;           > 40 80 5C 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C61E5C79C0, 16 bytes long.
 Data: <&#240;g\ &#198;           > F0 67 5C 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C61E5C67F0, 40 bytes long.
 Data: <&#192;y\ &#198;   &#176;&#170;2 &#198;   > C0 79 5C 1E C6 01 00 00 B0 AA 32 20 C6 01 00 00 
{260} normal block at 0x000001C61E5C7380, 16 bytes long.
 Data: <  \ &#198;           > 20 80 5C 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C61E5C7880, 16 bytes long.
 Data: <&#248; \ &#198;           > F8 7F 5C 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C61E5C13D0, 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 0x000001C61E5C7330, 16 bytes long.
 Data: <&#208; \ &#198;           > D0 7F 5C 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C61E5C7FD0, 992 bytes long.
 Data: <0s\ &#198;   &#208; \ &#198;   > 30 73 5C 1E C6 01 00 00 D0 13 5C 1E C6 01 00 00 
{92} normal block at 0x000001C61E5C1490, 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 0x000001C61E5BE800, 16 bytes long.
 Data: <0&#207;Z &#198;           > 30 CF 5A 1E C6 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001C61E5ACF30, 40 bytes long.
 Data: < &#232;[ &#198;     \ &#198;   > 00 E8 5B 1E C6 01 00 00 90 14 5C 1E C6 01 00 00 
{69} normal block at 0x000001C61E5BEDA0, 16 bytes long.
 Data: < &#234;&#198;c&#247;           > 80 EA C6 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C61E5BE9E0, 16 bytes long.
 Data: <@&#233;&#198;c&#247;           > 40 E9 C6 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C61E5BEB70, 16 bytes long.
 Data: <&#248;W&#195;c&#247;           > F8 57 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C61E5BF250, 16 bytes long.
 Data: <&#216;W&#195;c&#247;           > D8 57 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C61E5BF070, 16 bytes long.
 Data: <P &#195;c&#247;           > 50 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C61E5BEF80, 16 bytes long.
 Data: <0 &#195;c&#247;           > 30 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C61E5BEC60, 16 bytes long.
 Data: <&#224; &#195;c&#247;           > E0 02 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C61E5BEB20, 16 bytes long.
 Data: <  &#195;c&#247;           > 10 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C61E5BEF30, 16 bytes long.
 Data: <p &#195;c&#247;           > 70 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C61E5BEEE0, 16 bytes long.
 Data: < &#192;&#193;c&#247;           > 18 C0 C1 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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