Task 38603572

Name PTP1B_A10_A07_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-4-6-RND3621_0
Workunit 31557821
Created 10 Apr 2026, 21:38:55 UTC
Sent 10 Apr 2026, 21:39:02 UTC
Report deadline 15 Apr 2026, 21:39:02 UTC
Received 11 Apr 2026, 2:10:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650089
Run time 4 hours 31 min 22 sec
CPU time 4 hours 41 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 631.54 MB
Peak swap size 24.74 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:39:57 (7372): wrapper (7.9.26016): starting
23:39:57 (7372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A07_0.pdb
QB_A10_A07_0.xml
QB_A10_A07.inpcrd
QB_A10_A07_input.yaml
QB_A10_A07.pdb
QB_A10_A07.prmtop
QB_A10_A07_sys.xml
run.bat
run.sh
23:39:58 (7372): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:39:58 (7372): 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\199\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\199\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
04:09:59 (7372): C:/Windows/system32/cmd.exe exited; CPU time 16917.203125
04:09:59 (7372): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 520762162 bytes.
Dumping objects ->
{3835550} normal block at 0x0000015F6CDAD6B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835539} normal block at 0x0000015F6CDAD4F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835528} normal block at 0x0000015F6AEB5620, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835517} normal block at 0x0000015F6AEB55B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835506} normal block at 0x0000015F6AEB5540, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835475} normal block at 0x0000015F6CDF71A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835464} normal block at 0x0000015F6CE0DA80, 85 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) : {3835461} normal block at 0x0000015F6AEADA00, 8 bytes long.
 Data: <  &#226;j_   > 00 00 E2 6A 5F 01 00 00 
{3834682} normal block at 0x0000015F6CE0CAE0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000015F6AEAE090, 8 bytes long.
 Data: <p=&#229;l_   > 70 3D E5 6C 5F 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000015F6AEA15B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015F6AEA2940, 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 0x0000015F6AEB6500, 16 bytes long.
 Data: <hk&#235;j_           > 68 6B EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015F6AEB60A0, 16 bytes long.
 Data: <@k&#235;j_           > 40 6B EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015F6AEB0DC0, 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 0x0000015F6AEB6050, 16 bytes long.
 Data: < k&#235;j_           > 18 6B EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015F6AEB5880, 16 bytes long.
 Data: <&#240;j&#235;j_           > F0 6A EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015F6AEB64B0, 16 bytes long.
 Data: <&#200;j&#235;j_           > C8 6A EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015F6AEB5CE0, 16 bytes long.
 Data: <&#160;j&#235;j_           > A0 6A EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015F6AEB53F0, 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 0x0000015F6AEB59C0, 16 bytes long.
 Data: <&#200;	&#235;j_           > C8 09 EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015F6AEB0FA0, 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 0x0000015F6AEB5AB0, 16 bytes long.
 Data: <&#160;	&#235;j_           > A0 09 EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015F6AEB62D0, 16 bytes long.
 Data: <x	&#235;j_           > 78 09 EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015F6AEB5C90, 16 bytes long.
 Data: <P	&#235;j_           > 50 09 EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015F6AEB6460, 16 bytes long.
 Data: <(	&#235;j_           > 28 09 EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015F6AEB6280, 16 bytes long.
 Data: < 	&#235;j_           > 00 09 EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015F6AEB6190, 16 bytes long.
 Data: <&#216; &#235;j_           > D8 08 EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015F6AEB15A0, 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 0x0000015F6AEB5A60, 16 bytes long.
 Data: <&#176; &#235;j_           > B0 08 EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015F6AEB08B0, 320 bytes long.
 Data: <`Z&#235;j_   &#160; &#235;j_   > 60 5A EB 6A 5F 01 00 00 A0 15 EB 6A 5F 01 00 00 
{273} normal block at 0x0000015F6AEB5B50, 16 bytes long.
 Data: < j&#235;j_           > 80 6A EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015F6AEB6000, 16 bytes long.
 Data: <Xj&#235;j_           > 58 6A EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015F6AEB11E0, 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 0x0000015F6AEB60F0, 16 bytes long.
 Data: <0j&#235;j_           > 30 6A EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015F6AEB1360, 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 0x0000015F6AEB5C40, 16 bytes long.
 Data: <xi&#235;j_           > 78 69 EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015F6AEB6410, 16 bytes long.
 Data: <Pi&#235;j_           > 50 69 EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015F6AEB6640, 16 bytes long.
 Data: <(i&#235;j_           > 28 69 EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015F6AEB5F10, 16 bytes long.
 Data: < i&#235;j_           > 00 69 EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015F6AEB5DD0, 16 bytes long.
 Data: <&#216;h&#235;j_           > D8 68 EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015F6AEB5E20, 16 bytes long.
 Data: <&#176;h&#235;j_           > B0 68 EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015F6AEB5E70, 16 bytes long.
 Data: < W&#235;j_           > 00 57 EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015F6AEB5700, 40 bytes long.
 Data: <p^&#235;j_   &#160;q&#223;l_   > 70 5E EB 6A 5F 01 00 00 A0 71 DF 6C 5F 01 00 00 
{259} normal block at 0x0000015F6AEB6230, 16 bytes long.
 Data: < h&#235;j_           > 90 68 EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015F6AEB63C0, 16 bytes long.
 Data: <hh&#235;j_           > 68 68 EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000015F6AEB0B20, 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 0x0000015F6AEB6320, 16 bytes long.
 Data: <@h&#235;j_           > 40 68 EB 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000015F6AEB6840, 992 bytes long.
 Data: < c&#235;j_     &#235;j_   > 20 63 EB 6A 5F 01 00 00 20 0B EB 6A 5F 01 00 00 
{91} normal block at 0x0000015F6AEB1660, 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 0x0000015F6AEAD9B0, 16 bytes long.
 Data: < &#241;&#233;j_           > 90 F1 E9 6A 5F 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000015F6AE9F190, 40 bytes long.
 Data: <&#176;&#217;&#234;j_   ` &#235;j_   > B0 D9 EA 6A 5F 01 00 00 60 16 EB 6A 5F 01 00 00 
{68} normal block at 0x0000015F6AEAD960, 16 bytes long.
 Data: < &#234;&#162;&#168;&#247;           > 80 EA A2 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015F6AEAD370, 16 bytes long.
 Data: <@&#233;&#162;&#168;&#247;           > 40 E9 A2 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015F6AEAD4B0, 16 bytes long.
 Data: <&#248;W&#159;&#168;&#247;           > F8 57 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015F6AEAD910, 16 bytes long.
 Data: <&#216;W&#159;&#168;&#247;           > D8 57 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015F6AEAD8C0, 16 bytes long.
 Data: <P &#159;&#168;&#247;           > 50 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015F6AEAD640, 16 bytes long.
 Data: <0 &#159;&#168;&#247;           > 30 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015F6AEAD550, 16 bytes long.
 Data: <&#224; &#159;&#168;&#247;           > E0 02 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015F6AEAD870, 16 bytes long.
 Data: <  &#159;&#168;&#247;           > 10 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015F6AEADA50, 16 bytes long.
 Data: <p &#159;&#168;&#247;           > 70 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000015F6AEAD460, 16 bytes long.
 Data: < &#192; &#168;&#247;           > 18 C0 9D A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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