Task 38603247

Name PTP1B_A12_A20_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND3193_0
Workunit 31557534
Created 10 Apr 2026, 14:34:04 UTC
Sent 10 Apr 2026, 14:34:12 UTC
Report deadline 15 Apr 2026, 14:34:12 UTC
Received 10 Apr 2026, 21:14:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 582876
Run time 3 hours 25 min 6 sec
CPU time 3 hours 25 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,169.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 632.07 MB
Peak swap size 8.34 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:51:54 (5360): wrapper (7.9.26016): starting
19:51:54 (5360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A20_0.pdb
QB_A12_A20_0.xml
QB_A12_A20.inpcrd
QB_A12_A20_input.yaml
QB_A12_A20.pdb
QB_A12_A20.prmtop
QB_A12_A20_sys.xml
run.bat
run.sh
19:51:55 (5360): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:51:55 (5360): 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 'D:\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 'D:\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
23:12:11 (5360): C:/Windows/system32/cmd.exe exited; CPU time 12306.828125
23:12:11 (5360): 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: 203977679 bytes.
Dumping objects ->
{3835230} normal block at 0x00000234254606A0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x0000023425460DA0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x0000023425460940, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835197} normal block at 0x0000023425460630, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x0000023425460780, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835155} normal block at 0x000002342548CDD0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x00000234254EEDA0, 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) : {3835141} normal block at 0x000002342369CF30, 8 bytes long.
 Data: <  &#185;#4   > 00 00 B9 23 34 02 00 00 
{3834541} normal block at 0x00000234254EEAE0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833960} normal block at 0x000002342369D8E0, 8 bytes long.
 Data: < &#167;l#4   > 00 A7 6C 23 34 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000023423690C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023423692180, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000234236A58A0, 16 bytes long.
 Data: <&#184;cj#4           > B8 63 6A 23 34 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000234236A5A30, 16 bytes long.
 Data: < cj#4           > 90 63 6A 23 34 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002342369FE00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000234236A5800, 16 bytes long.
 Data: <hcj#4           > 68 63 6A 23 34 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000234236A51C0, 16 bytes long.
 Data: <@cj#4           > 40 63 6A 23 34 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000234236A5850, 16 bytes long.
 Data: < cj#4           > 18 63 6A 23 34 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000234236A5120, 16 bytes long.
 Data: <&#240;bj#4           > F0 62 6A 23 34 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000234236A0BA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000234236A50D0, 16 bytes long.
 Data: <H i#4           > 48 03 69 23 34 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002342369FC20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000234236A5C10, 16 bytes long.
 Data: <  i#4           > 20 03 69 23 34 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000234236A5E90, 16 bytes long.
 Data: <&#248; i#4           > F8 02 69 23 34 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000234236A5670, 16 bytes long.
 Data: <&#208; i#4           > D0 02 69 23 34 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000234236A55D0, 16 bytes long.
 Data: <&#168; i#4           > A8 02 69 23 34 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000234236A5CB0, 16 bytes long.
 Data: <  i#4           > 80 02 69 23 34 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000234236A57B0, 16 bytes long.
 Data: <X i#4           > 58 02 69 23 34 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002342369FB00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000234236A56C0, 16 bytes long.
 Data: <0 i#4           > 30 02 69 23 34 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023423690230, 320 bytes long.
 Data: <&#192;Vj#4    &#251;i#4   > C0 56 6A 23 34 02 00 00 00 FB 69 23 34 02 00 00 
{273} normal block at 0x00000234236A5710, 16 bytes long.
 Data: <&#208;bj#4           > D0 62 6A 23 34 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000234236A6020, 16 bytes long.
 Data: <&#168;bj#4           > A8 62 6A 23 34 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002342369FDA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000234236A5DF0, 16 bytes long.
 Data: < bj#4           > 80 62 6A 23 34 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002342369FA40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000234236A5530, 16 bytes long.
 Data: <&#200;aj#4           > C8 61 6A 23 34 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000234236A5620, 16 bytes long.
 Data: <&#160;aj#4           > A0 61 6A 23 34 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000234236A5490, 16 bytes long.
 Data: <xaj#4           > 78 61 6A 23 34 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000234236A5580, 16 bytes long.
 Data: <Paj#4           > 50 61 6A 23 34 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000234236A5E40, 16 bytes long.
 Data: <(aj#4           > 28 61 6A 23 34 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000234236A5300, 16 bytes long.
 Data: < aj#4           > 00 61 6A 23 34 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000234236A5440, 16 bytes long.
 Data: <` j#4           > 60 0D 6A 23 34 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000234236A0D60, 40 bytes long.
 Data: <@Tj#4   &#208;&#205;H%4   > 40 54 6A 23 34 02 00 00 D0 CD 48 25 34 02 00 00 
{259} normal block at 0x00000234236A5D00, 16 bytes long.
 Data: <&#224;`j#4           > E0 60 6A 23 34 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000234236A5760, 16 bytes long.
 Data: <&#184;`j#4           > B8 60 6A 23 34 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002342369FD40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000234236A5C60, 16 bytes long.
 Data: < `j#4           > 90 60 6A 23 34 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000234236A6090, 992 bytes long.
 Data: <`\j#4   @&#253;i#4   > 60 5C 6A 23 34 02 00 00 40 FD 69 23 34 02 00 00 
{91} normal block at 0x000002342369F1A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002342369CDF0, 16 bytes long.
 Data: <P j#4           > 50 11 6A 23 34 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000234236A1150, 40 bytes long.
 Data: <&#240;&#205;i#4   &#160;&#241;i#4   > F0 CD 69 23 34 02 00 00 A0 F1 69 23 34 02 00 00 
{68} normal block at 0x000002342369DA20, 16 bytes long.
 Data: < &#234;&#169;&#211;&#247;           > 80 EA A9 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002342369D5C0, 16 bytes long.
 Data: <@&#233;&#169;&#211;&#247;           > 40 E9 A9 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002342369D250, 16 bytes long.
 Data: <&#248;W&#166;&#211;&#247;           > F8 57 A6 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002342369CC60, 16 bytes long.
 Data: <&#216;W&#166;&#211;&#247;           > D8 57 A6 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002342369D7A0, 16 bytes long.
 Data: <P &#166;&#211;&#247;           > 50 04 A6 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002342369D1B0, 16 bytes long.
 Data: <0 &#166;&#211;&#247;           > 30 04 A6 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002342369CD00, 16 bytes long.
 Data: <&#224; &#166;&#211;&#247;           > E0 02 A6 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002342369D160, 16 bytes long.
 Data: <  &#166;&#211;&#247;           > 10 04 A6 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002342369D110, 16 bytes long.
 Data: <p &#166;&#211;&#247;           > 70 04 A6 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002342369D980, 16 bytes long.
 Data: < &#192;&#164;&#211;&#247;           > 18 C0 A4 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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