Task 38598113

Name p38_A27_A14_r0_4-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND8558_3
Workunit 31553352
Created 8 Apr 2026, 9:03:22 UTC
Sent 8 Apr 2026, 9:35:57 UTC
Report deadline 13 Apr 2026, 9:35:57 UTC
Received 8 Apr 2026, 13:11:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645105
Run time 3 hours 2 min 15 sec
CPU time 3 hours 2 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,616.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.81 MB
Peak swap size 8.54 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:10:41 (19832): wrapper (7.9.26016): starting
19:10:41 (19832): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A14_0.pdb
QB_A27_A14_0.xml
QB_A27_A14.inpcrd
QB_A27_A14_input.yaml
QB_A27_A14.pdb
QB_A27_A14.prmtop
QB_A27_A14_sys.xml
run.bat
run.sh
19:10:42 (19832): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:10:42 (19832): 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
22:10:08 (19832): C:/Windows/system32/cmd.exe exited; CPU time 10935.156250
22:10:08 (19832): 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: 265003479 bytes.
Dumping objects ->
{3835575} normal block at 0x00000192354BBFF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835564} normal block at 0x00000192334D4D20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x00000192334D50A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835542} normal block at 0x00000192334D4BD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835531} normal block at 0x00000192334D5030, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835500} normal block at 0x0000019235503B60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835489} normal block at 0x000001923551E1F0, 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) : {3835486} normal block at 0x00000192334CDA60, 8 bytes long.
 Data: <   3    > 00 00 8C 33 92 01 00 00 
{3834754} normal block at 0x000001923551E4B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834041} normal block at 0x00000192334CE050, 8 bytes long.
 Data: < >V5    > F0 3E 56 35 92 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000192334C1450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000192334C2750, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000192334D5CE0, 16 bytes long.
 Data: <&#200;jM3            > C8 6A 4D 33 92 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000192334D65F0, 16 bytes long.
 Data: < jM3            > A0 6A 4D 33 92 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000192334D1650, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000192334D65A0, 16 bytes long.
 Data: <xjM3            > 78 6A 4D 33 92 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000192334D5E20, 16 bytes long.
 Data: <PjM3            > 50 6A 4D 33 92 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000192334D5AB0, 16 bytes long.
 Data: <(jM3            > 28 6A 4D 33 92 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000192334D6550, 16 bytes long.
 Data: < jM3            > 00 6A 4D 33 92 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000192334D5110, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000192334D5C90, 16 bytes long.
 Data: <&#216; K3            > D8 F3 4B 33 92 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000192334D18F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000192334D58D0, 16 bytes long.
 Data: <&#176; K3            > B0 F3 4B 33 92 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000192334D57E0, 16 bytes long.
 Data: <  K3            > 88 F3 4B 33 92 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000192334D5880, 16 bytes long.
 Data: <` K3            > 60 F3 4B 33 92 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000192334D5BF0, 16 bytes long.
 Data: <8 K3            > 38 F3 4B 33 92 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000192334D64B0, 16 bytes long.
 Data: <  K3            > 10 F3 4B 33 92 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000192334D6320, 16 bytes long.
 Data: <  K3            > E8 F2 4B 33 92 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000192334D1AD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000192334D5DD0, 16 bytes long.
 Data: <&#192; K3            > C0 F2 4B 33 92 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000192334BF2C0, 320 bytes long.
 Data: <&#208;]M3    &#208; M3    > D0 5D 4D 33 92 01 00 00 D0 1A 4D 33 92 01 00 00 
{272} normal block at 0x00000192334D5B00, 16 bytes long.
 Data: < iM3            > E0 69 4D 33 92 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000192334D6640, 16 bytes long.
 Data: <&#184;iM3            > B8 69 4D 33 92 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000192334D1890, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000192334D5B50, 16 bytes long.
 Data: < iM3            > 90 69 4D 33 92 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000192334D1DD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000192334D6140, 16 bytes long.
 Data: <&#216;hM3            > D8 68 4D 33 92 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000192334D6280, 16 bytes long.
 Data: <&#176;hM3            > B0 68 4D 33 92 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000192334D6370, 16 bytes long.
 Data: < hM3            > 88 68 4D 33 92 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000192334D5970, 16 bytes long.
 Data: <`hM3            > 60 68 4D 33 92 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000192334D5A60, 16 bytes long.
 Data: <8hM3            > 38 68 4D 33 92 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000192334D62D0, 16 bytes long.
 Data: < hM3            > 10 68 4D 33 92 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000192334D5BA0, 16 bytes long.
 Data: <&#176;LM3            > B0 4C 4D 33 92 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000192334D4CB0, 40 bytes long.
 Data: < [M3    `;P5    > A0 5B 4D 33 92 01 00 00 60 3B 50 35 92 01 00 00 
{258} normal block at 0x00000192334D5A10, 16 bytes long.
 Data: < gM3            > F0 67 4D 33 92 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000192334D59C0, 16 bytes long.
 Data: <&#200;gM3            > C8 67 4D 33 92 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000192334D1830, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000192334D6500, 16 bytes long.
 Data: < gM3            > A0 67 4D 33 92 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000192334D67A0, 992 bytes long.
 Data: < eM3    0 M3    > 00 65 4D 33 92 01 00 00 30 18 4D 33 92 01 00 00 
{90} normal block at 0x00000192334D1590, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000192334CD790, 16 bytes long.
 Data: <  K3            > E0 E0 4B 33 92 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000192334BE0E0, 40 bytes long.
 Data: < &#215;L3      M3    > 90 D7 4C 33 92 01 00 00 90 15 4D 33 92 01 00 00 
{65} normal block at 0x00000192334CD6A0, 16 bytes long.
 Data: <  .&#177;            > 80 EA 2E B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000192334CD650, 16 bytes long.
 Data: <@ .&#177;            > 40 E9 2E B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000192334CD4C0, 16 bytes long.
 Data: < W+&#177;            > F8 57 2B B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000192334CE1E0, 16 bytes long.
 Data: <&#216;W+&#177;            > D8 57 2B B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000192334CD2E0, 16 bytes long.
 Data: <P +&#177;            > 50 04 2B B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000192334CD880, 16 bytes long.
 Data: <0 +&#177;            > 30 04 2B B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000192334CD8D0, 16 bytes long.
 Data: <  +&#177;            > E0 02 2B B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000192334CD600, 16 bytes long.
 Data: <  +&#177;            > 10 04 2B B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000192334CD9C0, 16 bytes long.
 Data: <p +&#177;            > 70 04 2B B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000192334CDA10, 16 bytes long.
 Data: < &#192;)&#177;            > 18 C0 29 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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