Task 38602556

Name p38_A07_A23_r0_5-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND0728_1
Workunit 31556916
Created 10 Apr 2026, 3:43:07 UTC
Sent 10 Apr 2026, 3:43:20 UTC
Report deadline 15 Apr 2026, 3:43:20 UTC
Received 10 Apr 2026, 12:07:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631297
Run time 4 hours 56 min 27 sec
CPU time 4 hours 37 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,402.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.86 MB
Peak swap size 6.87 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:10:16 (29964): wrapper (7.9.26016): starting
09:10:16 (29964): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A23_0.pdb
QB_A07_A23_0.xml
QB_A07_A23.inpcrd
QB_A07_A23_input.yaml
QB_A07_A23.pdb
QB_A07_A23.prmtop
QB_A07_A23_sys.xml
run.bat
run.sh
09:10:18 (29964): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:10:18 (29964): 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\1\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\1\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
14:05:29 (29964): C:/Windows/system32/cmd.exe exited; CPU time 16675.046875
14:05:29 (29964): 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: 263045865 bytes.
Dumping objects ->
{3835238} normal block at 0x000001FE18E2A750, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000001FE18E053F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001FE18E05380, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835205} normal block at 0x000001FE18E051C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x000001FE18E05000, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835163} normal block at 0x000001FE1AB1A9B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835152} normal block at 0x000001FE1AB2EFA0, 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) : {3835149} normal block at 0x000001FE18DFE0F0, 8 bytes long.
 Data: <  - &#254;   > 00 00 2D 19 FE 01 00 00 
{3834547} normal block at 0x000001FE1AB2F680, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001FE18DFDFB0, 8 bytes long.
 Data: <&#208;&#215;&#222; &#254;   > D0 D7 DE 18 FE 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001FE18DF0A80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FE18DF27F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001FE18E062F0, 16 bytes long.
 Data: <&#200;l&#224; &#254;           > C8 6C E0 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FE18E05D00, 16 bytes long.
 Data: <&#160;l&#224; &#254;           > A0 6C E0 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FE18E01740, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001FE18E06390, 16 bytes long.
 Data: <xl&#224; &#254;           > 78 6C E0 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FE18E05CB0, 16 bytes long.
 Data: <Pl&#224; &#254;           > 50 6C E0 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FE18E05D50, 16 bytes long.
 Data: <(l&#224; &#254;           > 28 6C E0 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FE18E062A0, 16 bytes long.
 Data: < l&#224; &#254;           > 00 6C E0 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FE18E054D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001FE18E067A0, 16 bytes long.
 Data: <  &#223; &#254;           > 08 08 DF 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FE18E01920, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001FE18E067F0, 16 bytes long.
 Data: <&#224; &#223; &#254;           > E0 07 DF 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FE18E06750, 16 bytes long.
 Data: <&#184; &#223; &#254;           > B8 07 DF 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FE18E05BC0, 16 bytes long.
 Data: <  &#223; &#254;           > 90 07 DF 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FE18E06250, 16 bytes long.
 Data: <h &#223; &#254;           > 68 07 DF 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FE18E06480, 16 bytes long.
 Data: <@ &#223; &#254;           > 40 07 DF 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FE18E05B70, 16 bytes long.
 Data: <  &#223; &#254;           > 18 07 DF 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FE18E01BC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001FE18E05E90, 16 bytes long.
 Data: <&#240; &#223; &#254;           > F0 06 DF 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FE18DF06F0, 320 bytes long.
 Data: < ^&#224; &#254;   &#192; &#224; &#254;   > 90 5E E0 18 FE 01 00 00 C0 1B E0 18 FE 01 00 00 
{275} normal block at 0x000001FE18E06520, 16 bytes long.
 Data: <&#224;k&#224; &#254;           > E0 6B E0 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FE18E06160, 16 bytes long.
 Data: <&#184;k&#224; &#254;           > B8 6B E0 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FE18E011A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001FE18E061B0, 16 bytes long.
 Data: < k&#224; &#254;           > 90 6B E0 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FE18E010E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001FE18E060C0, 16 bytes long.
 Data: <&#216;j&#224; &#254;           > D8 6A E0 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FE18E05C60, 16 bytes long.
 Data: <&#176;j&#224; &#254;           > B0 6A E0 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FE18E06070, 16 bytes long.
 Data: < j&#224; &#254;           > 88 6A E0 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FE18E05B20, 16 bytes long.
 Data: <`j&#224; &#254;           > 60 6A E0 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FE18E06020, 16 bytes long.
 Data: <8j&#224; &#254;           > 38 6A E0 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FE18E06700, 16 bytes long.
 Data: < j&#224; &#254;           > 10 6A E0 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FE18E05F80, 16 bytes long.
 Data: < S&#224; &#254;           > 10 53 E0 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FE18E05310, 40 bytes long.
 Data: < _&#224; &#254;   &#176;&#169;&#177; &#254;   > 80 5F E0 18 FE 01 00 00 B0 A9 B1 1A FE 01 00 00 
{261} normal block at 0x000001FE18E05AD0, 16 bytes long.
 Data: <&#240;i&#224; &#254;           > F0 69 E0 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FE18E06660, 16 bytes long.
 Data: <&#200;i&#224; &#254;           > C8 69 E0 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FE18E01560, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001FE18E06110, 16 bytes long.
 Data: <&#160;i&#224; &#254;           > A0 69 E0 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FE18E069A0, 992 bytes long.
 Data: < a&#224; &#254;   ` &#224; &#254;   > 10 61 E0 18 FE 01 00 00 60 15 E0 18 FE 01 00 00 
{93} normal block at 0x000001FE18E018C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001FE18DFE230, 16 bytes long.
 Data: <  &#224; &#254;           > 20 0F E0 18 FE 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001FE18E00F20, 40 bytes long.
 Data: <0&#226;&#223; &#254;   &#192; &#224; &#254;   > 30 E2 DF 18 FE 01 00 00 C0 18 E0 18 FE 01 00 00 
{70} normal block at 0x000001FE18DFD790, 16 bytes long.
 Data: < &#234;&#160;W&#247;           > 80 EA A0 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FE18DFDF60, 16 bytes long.
 Data: <@&#233;&#160;W&#247;           > 40 E9 A0 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FE18DFD920, 16 bytes long.
 Data: <&#248;W W&#247;           > F8 57 9D 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FE18DFDF10, 16 bytes long.
 Data: <&#216;W W&#247;           > D8 57 9D 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FE18DFD740, 16 bytes long.
 Data: <P  W&#247;           > 50 04 9D 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FE18DFDE70, 16 bytes long.
 Data: <0  W&#247;           > 30 04 9D 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FE18DFE0A0, 16 bytes long.
 Data: <&#224;  W&#247;           > E0 02 9D 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FE18DFE280, 16 bytes long.
 Data: <   W&#247;           > 10 04 9D 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FE18DFE320, 16 bytes long.
 Data: <p  W&#247;           > 70 04 9D 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FE18DFE050, 16 bytes long.
 Data: < &#192;&#155;W&#247;           > 18 C0 9B 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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