Task 38600500

Name PTP1B_A10_A15_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND3899_2
Workunit 31554798
Created 9 Apr 2026, 4:06:35 UTC
Sent 9 Apr 2026, 4:06:36 UTC
Report deadline 14 Apr 2026, 4:06:36 UTC
Received 10 Apr 2026, 8:18:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 526681
Run time 1 days 4 hours 12 min 23 sec
CPU time 1 days 4 hours 41 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 41,935.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 619.54 MB
Peak swap size 15.81 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:30:46 (9880): wrapper (7.9.26016): starting
21:30:46 (9880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A15_0.pdb
QB_A10_A15_0.xml
QB_A10_A15.inpcrd
QB_A10_A15_input.yaml
QB_A10_A15.pdb
QB_A10_A15.prmtop
QB_A10_A15_sys.xml
run.bat
run.sh
21:30:49 (9880): Library/usr/bin/tar.exe exited; CPU time 0.046875
21:30:49 (9880): 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\7\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\7\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
01:16:58 (9880): C:/Windows/system32/cmd.exe exited; CPU time 103309.421875
01:16:58 (9880): 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: 1861954625 bytes.
Dumping objects ->
{3835253} normal block at 0x000001CE9CE45560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x000001CE9CE451E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000001CE9CE45480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835220} normal block at 0x000001CE9CE45020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001CE9CE45410, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835178} normal block at 0x000001CE9ED28500, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835167} normal block at 0x000001CE9ED3E5D0, 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) : {3835164} normal block at 0x000001CE9CE3DA20, 8 bytes long.
 Data: <  &#225;&#156;&#206;   > 00 00 E1 9C CE 01 00 00 
{3834549} normal block at 0x000001CE9ED3ED60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001CE9CE3DCF0, 8 bytes long.
 Data: <@I&#219;&#158;&#206;   > 40 49 DB 9E CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001CE9CE317D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CE9CE31CF0, 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 0x000001CE9CE46690, 16 bytes long.
 Data: < k&#228;&#156;&#206;           > 18 6B E4 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CE9CE46000, 16 bytes long.
 Data: <&#240;j&#228;&#156;&#206;           > F0 6A E4 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CE9CE416F0, 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 0x000001CE9CE45B50, 16 bytes long.
 Data: <&#200;j&#228;&#156;&#206;           > C8 6A E4 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CE9CE46730, 16 bytes long.
 Data: <&#160;j&#228;&#156;&#206;           > A0 6A E4 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CE9CE45BF0, 16 bytes long.
 Data: <xj&#228;&#156;&#206;           > 78 6A E4 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CE9CE45B00, 16 bytes long.
 Data: <Pj&#228;&#156;&#206;           > 50 6A E4 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CE9CE45100, 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 0x000001CE9CE460A0, 16 bytes long.
 Data: <&#232;&#198;&#226;&#156;&#206;           > E8 C6 E2 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CE9CE418D0, 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 0x000001CE9CE45BA0, 16 bytes long.
 Data: <&#192;&#198;&#226;&#156;&#206;           > C0 C6 E2 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CE9CE45F60, 16 bytes long.
 Data: < &#198;&#226;&#156;&#206;           > 98 C6 E2 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CE9CE465F0, 16 bytes long.
 Data: <p&#198;&#226;&#156;&#206;           > 70 C6 E2 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CE9CE46640, 16 bytes long.
 Data: <H&#198;&#226;&#156;&#206;           > 48 C6 E2 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CE9CE466E0, 16 bytes long.
 Data: < &#198;&#226;&#156;&#206;           > 20 C6 E2 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CE9CE459C0, 16 bytes long.
 Data: <&#248;&#197;&#226;&#156;&#206;           > F8 C5 E2 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CE9CE41210, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{274} normal block at 0x000001CE9CE464B0, 16 bytes long.
 Data: <&#208;&#197;&#226;&#156;&#206;           > D0 C5 E2 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CE9CE2C5D0, 320 bytes long.
 Data: <&#176;d&#228;&#156;&#206;     &#228;&#156;&#206;   > B0 64 E4 9C CE 01 00 00 10 12 E4 9C CE 01 00 00 
{272} normal block at 0x000001CE9CE45E70, 16 bytes long.
 Data: <0j&#228;&#156;&#206;           > 30 6A E4 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CE9CE46780, 16 bytes long.
 Data: < j&#228;&#156;&#206;           > 08 6A E4 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CE9CE40D30, 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 0x000001CE9CE46460, 16 bytes long.
 Data: <&#224;i&#228;&#156;&#206;           > E0 69 E4 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CE9CE40C10, 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 0x000001CE9CE463C0, 16 bytes long.
 Data: <(i&#228;&#156;&#206;           > 28 69 E4 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CE9CE45E20, 16 bytes long.
 Data: < i&#228;&#156;&#206;           > 00 69 E4 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CE9CE45D80, 16 bytes long.
 Data: <&#216;h&#228;&#156;&#206;           > D8 68 E4 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CE9CE45F10, 16 bytes long.
 Data: <&#176;h&#228;&#156;&#206;           > B0 68 E4 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CE9CE45A60, 16 bytes long.
 Data: < h&#228;&#156;&#206;           > 88 68 E4 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CE9CE45C90, 16 bytes long.
 Data: <`h&#228;&#156;&#206;           > 60 68 E4 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CE9CE45AB0, 16 bytes long.
 Data: <@V&#228;&#156;&#206;           > 40 56 E4 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CE9CE45640, 40 bytes long.
 Data: <&#176;Z&#228;&#156;&#206;    &#133;&#210;&#158;&#206;   > B0 5A E4 9C CE 01 00 00 00 85 D2 9E CE 01 00 00 
{258} normal block at 0x000001CE9CE45EC0, 16 bytes long.
 Data: <@h&#228;&#156;&#206;           > 40 68 E4 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CE9CE46190, 16 bytes long.
 Data: < h&#228;&#156;&#206;           > 18 68 E4 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CE9CE41150, 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 0x000001CE9CE46370, 16 bytes long.
 Data: <&#240;g&#228;&#156;&#206;           > F0 67 E4 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001CE9CE467F0, 992 bytes long.
 Data: <pc&#228;&#156;&#206;   P &#228;&#156;&#206;   > 70 63 E4 9C CE 01 00 00 50 11 E4 9C CE 01 00 00 
{90} normal block at 0x000001CE9CE413F0, 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 0x000001CE9CE3E1A0, 16 bytes long.
 Data: <p&#239;&#226;&#156;&#206;           > 70 EF E2 9C CE 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001CE9CE2EF70, 40 bytes long.
 Data: <&#160;&#225;&#227;&#156;&#206;   &#240; &#228;&#156;&#206;   > A0 E1 E3 9C CE 01 00 00 F0 13 E4 9C CE 01 00 00 
{67} normal block at 0x000001CE9CE3D8E0, 16 bytes long.
 Data: < &#234; ^&#247;           > 80 EA 10 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CE9CE3D890, 16 bytes long.
 Data: <@&#233; ^&#247;           > 40 E9 10 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CE9CE3D700, 16 bytes long.
 Data: <&#248;W ^&#247;           > F8 57 0D 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CE9CE3DF70, 16 bytes long.
 Data: <&#216;W ^&#247;           > D8 57 0D 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CE9CE3D570, 16 bytes long.
 Data: <P  ^&#247;           > 50 04 0D 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CE9CE3DAC0, 16 bytes long.
 Data: <0  ^&#247;           > 30 04 0D 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CE9CE3D980, 16 bytes long.
 Data: <&#224;  ^&#247;           > E0 02 0D 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CE9CE3E0B0, 16 bytes long.
 Data: <   ^&#247;           > 10 04 0D 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CE9CE3DFC0, 16 bytes long.
 Data: <p  ^&#247;           > 70 04 0D 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CE9CE3D6B0, 16 bytes long.
 Data: < &#192; ^&#247;           > 18 C0 0B 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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