Task 38624141

Name p38_2_A30_A31_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND2068_0
Workunit 31574632
Created 22 Apr 2026, 13:01:11 UTC
Sent 22 Apr 2026, 13:01:15 UTC
Report deadline 27 Apr 2026, 13:01:15 UTC
Received 22 Apr 2026, 15:53:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637469
Run time 2 hours 35 min 21 sec
CPU time 2 hours 35 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,520.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 652.75 MB
Peak swap size 10.23 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
15:18:50 (35400): wrapper (7.9.26016): starting
15:18:50 (35400): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A31_0.pdb
QB_A30_A31_0.xml
QB_A30_A31.inpcrd
QB_A30_A31_input.yaml
QB_A30_A31.pdb
QB_A30_A31.prmtop
QB_A30_A31_sys.xml
run.bat
run.sh
15:18:51 (35400): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:18:51 (35400): 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 'X:\BOINC_Data\02_9002\slots\2\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 'X:\BOINC_Data\02_9002\slots\2\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
17:52:25 (35400): C:/Windows/system32/cmd.exe exited; CPU time 9321.781250
17:52:25 (35400): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 185351819 bytes.
Dumping objects ->
{3835638} normal block at 0x000001D8D43FFD60, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x000001D8D43FF890, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835616} normal block at 0x000001D8D26A7190, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835605} normal block at 0x000001D8D26A6EF0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835594} normal block at 0x000001D8D26A7120, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835563} normal block at 0x000001D8D4448B90, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835552} normal block at 0x000001D8D445AEF0, 195 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) : {3835549} normal block at 0x000001D8D269F300, 8 bytes long.
 Data: <  &#181;&#210;&#216;   > 00 00 B5 D2 D8 01 00 00 
{3834728} normal block at 0x000001D8D445B1F0, 195 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 0x000001D8D269F120, 8 bytes long.
 Data: <&#192;wJ&#212;&#216;   > C0 77 4A D4 D8 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D8D2693BF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D8D2691BC0, 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 0x000001D8D26A79A0, 16 bytes long.
 Data: <&#248;&#133;j&#210;&#216;           > F8 85 6A D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D8D26A7810, 16 bytes long.
 Data: <&#208;&#133;j&#210;&#216;           > D0 85 6A D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D8D26A2000, 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 0x000001D8D26A77C0, 16 bytes long.
 Data: <&#168;&#133;j&#210;&#216;           > A8 85 6A D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D8D26A8260, 16 bytes long.
 Data: < &#133;j&#210;&#216;           > 80 85 6A D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D8D26A8170, 16 bytes long.
 Data: <X&#133;j&#210;&#216;           > 58 85 6A D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D8D26A7F90, 16 bytes long.
 Data: <0&#133;j&#210;&#216;           > 30 85 6A D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D8D26A6DA0, 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 0x000001D8D26A7E00, 16 bytes long.
 Data: <(&#183;h&#210;&#216;           > 28 B7 68 D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D8D26A2660, 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 0x000001D8D26A7D60, 16 bytes long.
 Data: < &#183;h&#210;&#216;           > 00 B7 68 D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D8D26A8120, 16 bytes long.
 Data: <&#216;&#182;h&#210;&#216;           > D8 B6 68 D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D8D26A73B0, 16 bytes long.
 Data: <&#176;&#182;h&#210;&#216;           > B0 B6 68 D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D8D26A7360, 16 bytes long.
 Data: < &#182;h&#210;&#216;           > 88 B6 68 D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D8D26A7A90, 16 bytes long.
 Data: <`&#182;h&#210;&#216;           > 60 B6 68 D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D8D26A7DB0, 16 bytes long.
 Data: <8&#182;h&#210;&#216;           > 38 B6 68 D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D8D26A1A00, 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 0x000001D8D26A7770, 16 bytes long.
 Data: < &#182;h&#210;&#216;           > 10 B6 68 D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D8D268B610, 320 bytes long.
 Data: <pwj&#210;&#216;     j&#210;&#216;   > 70 77 6A D2 D8 01 00 00 00 1A 6A D2 D8 01 00 00 
{272} normal block at 0x000001D8D26A7D10, 16 bytes long.
 Data: < &#133;j&#210;&#216;           > 10 85 6A D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D8D26A7B80, 16 bytes long.
 Data: <&#232;&#132;j&#210;&#216;           > E8 84 6A D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D8D26A1820, 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 0x000001D8D26A7C20, 16 bytes long.
 Data: <&#192;&#132;j&#210;&#216;           > C0 84 6A D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D8D26A1EE0, 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 0x000001D8D26A7720, 16 bytes long.
 Data: < &#132;j&#210;&#216;           > 08 84 6A D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D8D26A76D0, 16 bytes long.
 Data: <&#224;&#131;j&#210;&#216;           > E0 83 6A D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D8D26A7950, 16 bytes long.
 Data: <&#184;&#131;j&#210;&#216;           > B8 83 6A D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D8D26A7EF0, 16 bytes long.
 Data: < &#131;j&#210;&#216;           > 90 83 6A D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D8D26A7680, 16 bytes long.
 Data: <h&#131;j&#210;&#216;           > 68 83 6A D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D8D26A80D0, 16 bytes long.
 Data: <@&#131;j&#210;&#216;           > 40 83 6A D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D8D26A7EA0, 16 bytes long.
 Data: <`oj&#210;&#216;           > 60 6F 6A D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D8D26A6F60, 40 bytes long.
 Data: <&#160;~j&#210;&#216;    &#139;D&#212;&#216;   > A0 7E 6A D2 D8 01 00 00 90 8B 44 D4 D8 01 00 00 
{258} normal block at 0x000001D8D26A7900, 16 bytes long.
 Data: < &#131;j&#210;&#216;           > 20 83 6A D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D8D26A8210, 16 bytes long.
 Data: <&#248;&#130;j&#210;&#216;           > F8 82 6A D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D8D26A1E80, 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 0x000001D8D26A8080, 16 bytes long.
 Data: <&#208;&#130;j&#210;&#216;           > D0 82 6A D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D8D26A82D0, 992 bytes long.
 Data: <  j&#210;&#216;     j&#210;&#216;   > 80 80 6A D2 D8 01 00 00 80 1E 6A D2 D8 01 00 00 
{90} normal block at 0x000001D8D26A17C0, 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 0x000001D8D269F0D0, 16 bytes long.
 Data: <`4i&#210;&#216;           > 60 34 69 D2 D8 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001D8D2693460, 40 bytes long.
 Data: <&#208;&#240;i&#210;&#216;   &#192; j&#210;&#216;   > D0 F0 69 D2 D8 01 00 00 C0 17 6A D2 D8 01 00 00 
{67} normal block at 0x000001D8D269FBC0, 16 bytes long.
 Data: < &#234; &#158;&#247;           > 80 EA 1C 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D8D269F580, 16 bytes long.
 Data: <@&#233; &#158;&#247;           > 40 E9 1C 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D8D269F3F0, 16 bytes long.
 Data: <&#248;W &#158;&#247;           > F8 57 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D8D269F260, 16 bytes long.
 Data: <&#216;W &#158;&#247;           > D8 57 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D8D269F530, 16 bytes long.
 Data: <P  &#158;&#247;           > 50 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D8D269FFD0, 16 bytes long.
 Data: <0  &#158;&#247;           > 30 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D8D269FC60, 16 bytes long.
 Data: <&#224;  &#158;&#247;           > E0 02 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D8D269FA30, 16 bytes long.
 Data: <   &#158;&#247;           > 10 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D8D269F670, 16 bytes long.
 Data: <p  &#158;&#247;           > 70 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D8D269F4E0, 16 bytes long.
 Data: < &#192; &#158;&#247;           > 18 C0 17 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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