Task 38603297

Name PTP1B_A20_A04_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND4546_0
Workunit 31557581
Created 10 Apr 2026, 15:37:39 UTC
Sent 10 Apr 2026, 15:37:48 UTC
Report deadline 15 Apr 2026, 15:37:48 UTC
Received 11 Apr 2026, 4:23:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 6 hours 22 min 29 sec
CPU time 5 hours 48 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 587.11 MB
Peak swap size 12.78 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:44:18 (4996): wrapper (7.9.26016): starting
16:44:18 (4996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A04_0.pdb
QB_A20_A04_0.xml
QB_A20_A04.inpcrd
QB_A20_A04_input.yaml
QB_A20_A04.pdb
QB_A20_A04.prmtop
QB_A20_A04_sys.xml
run.bat
run.sh
16:44:19 (4996): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:44:19 (4996): 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
23:06:05 (4996): C:/Windows/system32/cmd.exe exited; CPU time 20939.125000
23:06:05 (4996): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 272450243 bytes.
Dumping objects ->
{3835568} normal block at 0x000001D86EA730C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x000001D86EA73050, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x000001D86EA72F70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835535} normal block at 0x000001D86EA72F00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x000001D86EA731A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835493} normal block at 0x000001D8709259C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x000001D86EA9A100, 235 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) : {3835479} normal block at 0x000001D86EA6CEC0, 8 bytes long.
 Data: <  &#246;n&#216;   > 00 00 F6 6E D8 01 00 00 
{3834703} normal block at 0x000001D86EA5DCF0, 235 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 0x000001D86EA6D000, 8 bytes long.
 Data: < &#213;&#165;n&#216;   > 00 D5 A5 6E D8 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D86EA61430, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D86EA62010, 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 0x000001D86EA73A80, 16 bytes long.
 Data: <&#216;O&#167;n&#216;           > D8 4F A7 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D86EA73CB0, 16 bytes long.
 Data: <&#176;O&#167;n&#216;           > B0 4F A7 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D86EA70F80, 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 0x000001D86EA746B0, 16 bytes long.
 Data: < O&#167;n&#216;           > 88 4F A7 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D86EA74160, 16 bytes long.
 Data: <`O&#167;n&#216;           > 60 4F A7 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D86EA744D0, 16 bytes long.
 Data: <8O&#167;n&#216;           > 38 4F A7 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D86EA74610, 16 bytes long.
 Data: < O&#167;n&#216;           > 10 4F A7 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D86EA5C470, 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 0x000001D86EA73A30, 16 bytes long.
 Data: <X&#240;&#165;n&#216;           > 58 F0 A5 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D86EA70800, 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 0x000001D86EA739E0, 16 bytes long.
 Data: <0&#240;&#165;n&#216;           > 30 F0 A5 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D86EA73B20, 16 bytes long.
 Data: < &#240;&#165;n&#216;           > 08 F0 A5 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D86EA742A0, 16 bytes long.
 Data: <&#224;&#239;&#165;n&#216;           > E0 EF A5 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D86EA73FD0, 16 bytes long.
 Data: <&#184;&#239;&#165;n&#216;           > B8 EF A5 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D86EA73990, 16 bytes long.
 Data: < &#239;&#165;n&#216;           > 90 EF A5 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D86EA74390, 16 bytes long.
 Data: <h&#239;&#165;n&#216;           > 68 EF A5 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D86EA70EC0, 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 0x000001D86EA74110, 16 bytes long.
 Data: <@&#239;&#165;n&#216;           > 40 EF A5 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D86EA5EF40, 320 bytes long.
 Data: < A&#167;n&#216;   &#192; &#167;n&#216;   > 10 41 A7 6E D8 01 00 00 C0 0E A7 6E D8 01 00 00 
{273} normal block at 0x000001D86EA738F0, 16 bytes long.
 Data: <&#240;N&#167;n&#216;           > F0 4E A7 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D86EA747F0, 16 bytes long.
 Data: <&#200;N&#167;n&#216;           > C8 4E A7 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D86EA70FE0, 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 0x000001D86EA74660, 16 bytes long.
 Data: <&#160;N&#167;n&#216;           > A0 4E A7 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D86EA70980, 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 0x000001D86EA73D00, 16 bytes long.
 Data: <&#232;M&#167;n&#216;           > E8 4D A7 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D86EA74250, 16 bytes long.
 Data: <&#192;M&#167;n&#216;           > C0 4D A7 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D86EA747A0, 16 bytes long.
 Data: < M&#167;n&#216;           > 98 4D A7 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D86EA74480, 16 bytes long.
 Data: <pM&#167;n&#216;           > 70 4D A7 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D86EA73F80, 16 bytes long.
 Data: <HM&#167;n&#216;           > 48 4D A7 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D86EA73DF0, 16 bytes long.
 Data: < M&#167;n&#216;           > 20 4D A7 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D86EA73940, 16 bytes long.
 Data: < &#225;&#165;n&#216;           > 20 E1 A5 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D86EA5E120, 40 bytes long.
 Data: <@9&#167;n&#216;   &#192;Y&#146;p&#216;   > 40 39 A7 6E D8 01 00 00 C0 59 92 70 D8 01 00 00 
{259} normal block at 0x000001D86EA745C0, 16 bytes long.
 Data: < M&#167;n&#216;           > 00 4D A7 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D86EA73EE0, 16 bytes long.
 Data: <&#216;L&#167;n&#216;           > D8 4C A7 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D86EA71040, 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 0x000001D86EA73C60, 16 bytes long.
 Data: <&#176;L&#167;n&#216;           > B0 4C A7 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D86EA74CB0, 992 bytes long.
 Data: <`<&#167;n&#216;   @ &#167;n&#216;   > 60 3C A7 6E D8 01 00 00 40 10 A7 6E D8 01 00 00 
{91} normal block at 0x000001D86EA707A0, 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 0x000001D86EA6D7D0, 16 bytes long.
 Data: < &#174;&#165;n&#216;           > 80 AE A5 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001D86EA5AE80, 40 bytes long.
 Data: <&#208;&#215;&#166;n&#216;   &#160; &#167;n&#216;   > D0 D7 A6 6E D8 01 00 00 A0 07 A7 6E D8 01 00 00 
{68} normal block at 0x000001D86EA6D8C0, 16 bytes long.
 Data: < &#234;&#147;&#217;&#247;           > 80 EA 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D86EA6D960, 16 bytes long.
 Data: <@&#233;&#147;&#217;&#247;           > 40 E9 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D86EA6CE20, 16 bytes long.
 Data: <&#248;W &#217;&#247;           > F8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D86EA6CFB0, 16 bytes long.
 Data: <&#216;W &#217;&#247;           > D8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D86EA6D0A0, 16 bytes long.
 Data: <P  &#217;&#247;           > 50 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D86EA6D870, 16 bytes long.
 Data: <0  &#217;&#247;           > 30 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D86EA6D9B0, 16 bytes long.
 Data: <&#224;  &#217;&#247;           > E0 02 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D86EA6D3C0, 16 bytes long.
 Data: <   &#217;&#247;           > 10 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D86EA6D140, 16 bytes long.
 Data: <p  &#217;&#247;           > 70 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D86EA6DB40, 16 bytes long.
 Data: < &#192;&#142;&#217;&#247;           > 18 C0 8E D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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