Task 38621659

Name p38_2_A04_A08_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND4838_0
Workunit 31572522
Created 20 Apr 2026, 10:42:13 UTC
Sent 20 Apr 2026, 10:42:19 UTC
Report deadline 25 Apr 2026, 10:42:19 UTC
Received 20 Apr 2026, 17:33:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615825
Run time 3 hours 6 min 34 sec
CPU time 3 hours 6 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,910.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 692.32 MB
Peak swap size 6.93 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:26:13 (28832): wrapper (7.9.26016): starting
22:26:13 (28832): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A08_0.pdb
QB_A04_A08_0.xml
QB_A04_A08.inpcrd
QB_A04_A08_input.yaml
QB_A04_A08.pdb
QB_A04_A08.prmtop
QB_A04_A08_sys.xml
run.bat
run.sh
22:26:14 (28832): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:26:14 (28832): 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
01:32:33 (28832): C:/Windows/system32/cmd.exe exited; CPU time 11163.375000
01:32:33 (28832): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 232549359 bytes.
Dumping objects ->
{3835790} normal block at 0x000001F70287D960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835779} normal block at 0x000001F70287DEA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835768} normal block at 0x000001F70287D8F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835757} normal block at 0x000001F70287E290, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835746} normal block at 0x000001F702859970, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835715} normal block at 0x000001F7044ED320, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835704} normal block at 0x000001F7043FE800, 160 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) : {3835701} normal block at 0x000001F70284D290, 8 bytes long.
 Data: <  &#226; &#247;   > 00 00 E2 02 F7 01 00 00 
{3834819} normal block at 0x000001F7043FE720, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001F70284D0B0, 8 bytes long.
 Data: <&#224; P &#247;   > E0 1D 50 04 F7 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001F702844390, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001F7028455C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001F70285A470, 16 bytes long.
 Data: <H&#174;&#133; &#247;           > 48 AE 85 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F70285A290, 16 bytes long.
 Data: < &#174;&#133; &#247;           > 20 AE 85 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F702853B30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001F70285A3D0, 16 bytes long.
 Data: <&#248;&#173;&#133; &#247;           > F8 AD 85 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F702859C00, 16 bytes long.
 Data: <&#208;&#173;&#133; &#247;           > D0 AD 85 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F70285A380, 16 bytes long.
 Data: <&#168;&#173;&#133; &#247;           > A8 AD 85 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F70285A7E0, 16 bytes long.
 Data: < &#173;&#133; &#247;           > 80 AD 85 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F702859580, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001F70285A6F0, 16 bytes long.
 Data: <X-&#132; &#247;           > 58 2D 84 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F702853AD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001F702859F70, 16 bytes long.
 Data: <0-&#132; &#247;           > 30 2D 84 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F70285A880, 16 bytes long.
 Data: < -&#132; &#247;           > 08 2D 84 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F70285A6A0, 16 bytes long.
 Data: <&#224;,&#132; &#247;           > E0 2C 84 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F702859FC0, 16 bytes long.
 Data: <&#184;,&#132; &#247;           > B8 2C 84 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F702859F20, 16 bytes long.
 Data: < ,&#132; &#247;           > 90 2C 84 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F70285A150, 16 bytes long.
 Data: <h,&#132; &#247;           > 68 2C 84 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F7028541F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001F702859D90, 16 bytes long.
 Data: <@,&#132; &#247;           > 40 2C 84 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F702842C40, 320 bytes long.
 Data: <  &#133; &#247;   &#240;A&#133; &#247;   > 90 9D 85 02 F7 01 00 00 F0 41 85 02 F7 01 00 00 
{279} normal block at 0x000001F70285A330, 16 bytes long.
 Data: <`&#173;&#133; &#247;           > 60 AD 85 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F70285A920, 16 bytes long.
 Data: <8&#173;&#133; &#247;           > 38 AD 85 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F702853830, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001F70285A8D0, 16 bytes long.
 Data: < &#173;&#133; &#247;           > 10 AD 85 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F702854490, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001F702859BB0, 16 bytes long.
 Data: <X&#172;&#133; &#247;           > 58 AC 85 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F702859ED0, 16 bytes long.
 Data: <0&#172;&#133; &#247;           > 30 AC 85 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F702859B60, 16 bytes long.
 Data: < &#172;&#133; &#247;           > 08 AC 85 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F702859E80, 16 bytes long.
 Data: <&#224;&#171;&#133; &#247;           > E0 AB 85 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F702859D40, 16 bytes long.
 Data: <&#184;&#171;&#133; &#247;           > B8 AB 85 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F70285A600, 16 bytes long.
 Data: < &#171;&#133; &#247;           > 90 AB 85 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F70285A790, 16 bytes long.
 Data: <P&#154;&#133; &#247;           > 50 9A 85 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F702859A50, 40 bytes long.
 Data: < &#167;&#133; &#247;    &#211;N &#247;   > 90 A7 85 02 F7 01 00 00 20 D3 4E 04 F7 01 00 00 
{265} normal block at 0x000001F70285AAB0, 16 bytes long.
 Data: <p&#171;&#133; &#247;           > 70 AB 85 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F70285A420, 16 bytes long.
 Data: <H&#171;&#133; &#247;           > 48 AB 85 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F7028537D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001F70285AA10, 16 bytes long.
 Data: < &#171;&#133; &#247;           > 20 AB 85 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F70285AB20, 992 bytes long.
 Data: < &#170;&#133; &#247;   &#208;7&#133; &#247;   > 10 AA 85 02 F7 01 00 00 D0 37 85 02 F7 01 00 00 
{97} normal block at 0x000001F702853A10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001F70284DB50, 16 bytes long.
 Data: < &#149;&#133; &#247;           > 10 95 85 02 F7 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001F702859510, 40 bytes long.
 Data: <P&#219;&#132; &#247;    :&#133; &#247;   > 50 DB 84 02 F7 01 00 00 10 3A 85 02 F7 01 00 00 
{74} normal block at 0x000001F70284D6F0, 16 bytes long.
 Data: < &#234;&#239; &#247;           > 80 EA EF 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F70284D5B0, 16 bytes long.
 Data: <@&#233;&#239; &#247;           > 40 E9 EF 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F70284D240, 16 bytes long.
 Data: <&#248;W&#236; &#247;           > F8 57 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F70284DA10, 16 bytes long.
 Data: <&#216;W&#236; &#247;           > D8 57 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F70284DAB0, 16 bytes long.
 Data: <P &#236; &#247;           > 50 04 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F70284D060, 16 bytes long.
 Data: <0 &#236; &#247;           > 30 04 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F70284D470, 16 bytes long.
 Data: <&#224; &#236; &#247;           > E0 02 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F70284D1A0, 16 bytes long.
 Data: <  &#236; &#247;           > 10 04 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F70284D330, 16 bytes long.
 Data: <p &#236; &#247;           > 70 04 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F70284DEC0, 16 bytes long.
 Data: < &#192;&#234; &#247;           > 18 C0 EA 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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