Task 38607100

Name CDK2_A08_A10_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND7509_0
Workunit 31560765
Created 14 Apr 2026, 8:37:22 UTC
Sent 14 Apr 2026, 8:37:25 UTC
Report deadline 19 Apr 2026, 8:37:25 UTC
Received 14 Apr 2026, 17:00:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609799
Run time 4 hours 1 min 13 sec
CPU time 4 hours 1 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,428.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 820.77 MB
Peak swap size 10.08 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:11:04 (10384): wrapper (7.9.26016): starting
15:11:04 (10384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
15:11:05 (10384): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:11:05 (10384): 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\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 'C:\ProgramData\BOINC\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
19:00:18 (10384): C:/Windows/system32/cmd.exe exited; CPU time 14473.390625
19:00:18 (10384): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 203794179 bytes.
Dumping objects ->
{3835240} normal block at 0x000001A90489DFD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001A90489DA90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000001A902AF5380, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x000001A902AF5690, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000001A902AF53F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x000001A9048E8130, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x000001A902B40A60, 140 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) : {3835151} normal block at 0x000001A902AEE2F0, 8 bytes long.
 Data: <  &#169; &#169;   > 00 00 A9 02 A9 01 00 00 
{3834550} normal block at 0x000001A902B40170, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001A902AED8F0, 8 bytes long.
 Data: < &#218;&#173; &#169;   > 20 DA AD 02 A9 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001A902AE1310, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001A902AE2260, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001A902AF6300, 16 bytes long.
 Data: <Hp&#175; &#169;           > 48 70 AF 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A902AF62B0, 16 bytes long.
 Data: < p&#175; &#169;           > 20 70 AF 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A902AEFBA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001A902AF6170, 16 bytes long.
 Data: <&#248;o&#175; &#169;           > F8 6F AF 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A902AF6080, 16 bytes long.
 Data: <&#208;o&#175; &#169;           > D0 6F AF 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A902AF6030, 16 bytes long.
 Data: <&#168;o&#175; &#169;           > A8 6F AF 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A902AF6120, 16 bytes long.
 Data: < o&#175; &#169;           > 80 6F AF 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A902AF5770, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001A902AF6260, 16 bytes long.
 Data: <x&#245;&#173; &#169;           > 78 F5 AD 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A902AF0260, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001A902AF5FE0, 16 bytes long.
 Data: <P&#245;&#173; &#169;           > 50 F5 AD 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A902AF5F90, 16 bytes long.
 Data: <(&#245;&#173; &#169;           > 28 F5 AD 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A902AF5EF0, 16 bytes long.
 Data: < &#245;&#173; &#169;           > 00 F5 AD 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A902AF5E50, 16 bytes long.
 Data: <&#216;&#244;&#173; &#169;           > D8 F4 AD 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A902AF5DB0, 16 bytes long.
 Data: <&#176;&#244;&#173; &#169;           > B0 F4 AD 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A902AF6CB0, 16 bytes long.
 Data: < &#244;&#173; &#169;           > 88 F4 AD 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A902AEFA20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001A902AF61C0, 16 bytes long.
 Data: <`&#244;&#173; &#169;           > 60 F4 AD 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A902ADF460, 320 bytes long.
 Data: <&#192;a&#175; &#169;    &#250;&#174; &#169;   > C0 61 AF 02 A9 01 00 00 20 FA AE 02 A9 01 00 00 
{278} normal block at 0x000001A902AF6C60, 16 bytes long.
 Data: <`o&#175; &#169;           > 60 6F AF 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A902AF6C10, 16 bytes long.
 Data: <8o&#175; &#169;           > 38 6F AF 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A902AF0140, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001A902AF69E0, 16 bytes long.
 Data: < o&#175; &#169;           > 10 6F AF 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A902AF02C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001A902AF6710, 16 bytes long.
 Data: <Xn&#175; &#169;           > 58 6E AF 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A902AF6BC0, 16 bytes long.
 Data: <0n&#175; &#169;           > 30 6E AF 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A902AF6760, 16 bytes long.
 Data: < n&#175; &#169;           > 08 6E AF 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A902AF6AD0, 16 bytes long.
 Data: <&#224;m&#175; &#169;           > E0 6D AF 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A902AF6940, 16 bytes long.
 Data: <&#184;m&#175; &#169;           > B8 6D AF 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A902AF68F0, 16 bytes long.
 Data: < m&#175; &#169;           > 90 6D AF 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A902AF5F40, 16 bytes long.
 Data: < W&#175; &#169;           > 00 57 AF 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A902AF5700, 40 bytes long.
 Data: <@_&#175; &#169;   0 &#142; &#169;   > 40 5F AF 02 A9 01 00 00 30 81 8E 04 A9 01 00 00 
{264} normal block at 0x000001A902AF6990, 16 bytes long.
 Data: <pm&#175; &#169;           > 70 6D AF 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A902AF6850, 16 bytes long.
 Data: <Hm&#175; &#169;           > 48 6D AF 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A902AF0440, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001A902AF5EA0, 16 bytes long.
 Data: < m&#175; &#169;           > 20 6D AF 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A902AF6D20, 992 bytes long.
 Data: <&#160;^&#175; &#169;   @ &#175; &#169;   > A0 5E AF 02 A9 01 00 00 40 04 AF 02 A9 01 00 00 
{96} normal block at 0x000001A902AEFD80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001A902AED7B0, 16 bytes long.
 Data: <`&#241;&#173; &#169;           > 60 F1 AD 02 A9 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001A902ADF160, 40 bytes long.
 Data: <&#176;&#215;&#174; &#169;    &#253;&#174; &#169;   > B0 D7 AE 02 A9 01 00 00 80 FD AE 02 A9 01 00 00 
{73} normal block at 0x000001A902AEDDA0, 16 bytes long.
 Data: < &#234;&#209; &#247;           > 80 EA D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A902AEE020, 16 bytes long.
 Data: <@&#233;&#209; &#247;           > 40 E9 D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A902AEDCB0, 16 bytes long.
 Data: <&#248;W&#206; &#247;           > F8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A902AEE2A0, 16 bytes long.
 Data: <&#216;W&#206; &#247;           > D8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A902AEDB20, 16 bytes long.
 Data: <P &#206; &#247;           > 50 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A902AEE570, 16 bytes long.
 Data: <0 &#206; &#247;           > 30 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A902AEDA80, 16 bytes long.
 Data: <&#224; &#206; &#247;           > E0 02 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A902AED6C0, 16 bytes long.
 Data: <  &#206; &#247;           > 10 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A902AED9E0, 16 bytes long.
 Data: <p &#206; &#247;           > 70 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A902AEDA30, 16 bytes long.
 Data: < &#192;&#204; &#247;           > 18 C0 CC 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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